Mrv0541 02231218512D          

 32 35  0  0  1  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -8.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465   -6.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164   -9.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  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
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  1  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
  4 28  1  6  0  0  0
 29 24  2  0  0  0  0
  3 30  1  6  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-SINUOACOSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94387677450595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0334670

> <GENERIC_NAME>
4a-Methyl-5a-cholesta-8,24-dien-3-one

$$$$