Mrv0541 02241212352D          

 28 31  0  0  0  0            999 V2000
   -2.3977   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -4.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9688   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6035   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026197

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1

> <INCHI_KEY>
AVSXSVCZWQODGV-DXMGKPOZSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23687985014301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.46649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
delta-24-Cholesterol

$$$$