Mrv1652311161717092D          

 42 43  0  0  0  0            999 V2000
    8.9025    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    6.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9025    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    6.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438    5.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314    6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    7.6524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6170    8.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    4.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9581    3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15  1  2  0  0  0  0
 16 17  2  0  0  0  0
 17 15  1  0  0  0  0
 18 19  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 20 23  1  0  0  0  0
 18 21  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 25  1  0  0  0  0
 19 29  1  0  0  0  0
 22 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 28  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  2  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  6  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 37 41  1  0  0  0  0
 33 41  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003415

> <DATABASE_NAME>
bmdb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36+,37-/m0/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-VKIKRWDYSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.16357906340063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.0634000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003415

> <GENERIC_NAME>
(3R,3'S,6'R)-b,e-Carotene-3,3'-diol

$$$$