Mrv1652306041822072D          

 33 36  0  0  0  0            999 V2000
 9999.658210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5210 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3797 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2334 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9458 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6582 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2333 9999.5594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5188 9999.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5188 9998.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2333 9997.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9478 9998.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9478 9999.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.945810000.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.231310000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8073 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0928 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0928 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8073 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.660310000.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6603 9999.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4449 9999.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9298 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.444910000.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.444910001.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.160610001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.874210001.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.587810001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.303510001.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.017110001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.734910001.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.303510000.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.730810001.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.160610001.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  3  1  1  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 18  9  1  0  0  0  0
  7  4  1  6  0  0  0
 12  5  1  1  0  0  0
  8  2  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 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 32  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 31  1  0  0  0  0
 29 30  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 13 19  1  0  0  0  0
 20  6  1  6  0  0  0
 19  1  1  1  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286761

> <DATABASE_NAME>
NP-MRD

> <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)CCCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
FYHRJWMENCALJY-CCDZVGGQSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.61099063734379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.754164144

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2349407421574696

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.46819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0286761

> <GENERIC_NAME>
26-hydroxycholesterol

$$$$