Mrv1652305062021452D          

 39 42  0  0  1  0            999 V2000
    2.8068   -3.0347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0040    3.1369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -3.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -3.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8113    3.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339    3.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1741    2.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691   -1.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2546   -2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9691   -0.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5401   -1.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7893   -2.1749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7497   -0.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2546   -0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7827   -3.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5401   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -3.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7497   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2312   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -3.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -3.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4550    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9404    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1968    2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 39  1  0  0  0  0
 20  3  1  6  0  0  0
 23  4  1  6  0  0  0
 33  5  1  6  0  0  0
  9 37  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 14  1  6  0  0  0
 14 16  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 19 31  1  1  0  0  0
 20 22  1  0  0  0  0
 21 26  1  6  0  0  0
 21 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109755

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(\C=C\C(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h4,7,15-22,24,28-29H,5-6,8-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b7-4+/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25-,26+/m0/s1

> <INCHI_KEY>
XAKPZMCDWJGODD-PHNNGLPMSA-N

> <FORMULA>
C26H43NO10S2

> <MOLECULAR_WEIGHT>
593.75

> <EXACT_MASS>
593.232838937

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.67086456454629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.8973279978562416

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.1135378957802802

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6964437997958965

> <JCHEM_PKA_STRONGEST_BASIC>
0.17604641307845148

> <JCHEM_POLAR_SURFACE_AREA>
187.52999999999997

> <JCHEM_REFRACTIVITY>
143.2796

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pent-2-enamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109755

> <GENERIC_NAME>
Taurocholenate sulfate

$$$$