Mrv1652310281916232D          

 33 36  0  0  0  0            999 V2000
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9783 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8398 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8398 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.264210000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9999.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5515 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.978710000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763310001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337610001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479010001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  1  0  0  0
 10  4  1  1  0  0  0
 13  2  1  1  0  0  0
 12 18  2  0  0  0  0
 16  5  1  6  0  0  0
 16 13  1  0  0  0  0
 19 17  1  0  0  0  0
 17  6  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 17 21  1  0  0  0  0
 21  7  1  6  0  0  0
 14 20  1  0  0  0  0
 20  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087455

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
OYXZMSRRJOYLLO-KGZHIOMZSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11503121648968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087455

> <GENERIC_NAME>
7b-Hydroxycholesterol

$$$$