Mrv1652304062012582D          

 34 37  0  0  0  0            999 V2000
 9998.7140 9999.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5816 9998.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4451 9996.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2922 9997.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0031 9998.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7140 9997.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8694 9998.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1550 9997.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1550 9997.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.8694 9996.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0039 9999.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2896 9999.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2896 9998.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0039 9997.8661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.5787 9997.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.5787 9997.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2931 9996.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0075 9997.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7185 9999.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7184 9998.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5031 9998.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9879 9998.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5031 9999.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.503110000.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.218810000.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.932610000.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.648310000.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.361910000.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.077710000.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.793410000.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.077710001.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3619 9999.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.789110000.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2188 9999.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9  3  1  1  0  0  0
 10 16  1  0  0  0  0
  7 15  1  0  0  0  0
 15  2  1  1  0  0  0
 13 15  1  0  0  0  0
 13  4  1  6  0  0  0
 18 14  1  0  0  0  0
 14  5  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  6  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 14 20  1  0  0  0  0
 20  6  1  6  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0109593

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
WVXOMPRLWLXFAP-KQOPCUSDSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.552377269474334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.048614447666667

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8289209924155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972440282926124

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.30779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109593

> <GENERIC_NAME>
3beta-Hydroxy-5-cholestenoic acid

$$$$