Mrv0541 02241212322D          

 32 35  0  0  0  0            999 V2000
   -2.3977   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977   -3.1605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6833   -2.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6833   -1.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9688   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -0.6855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6035    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.9645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0325    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    2.2020    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  1  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  2  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
 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  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  4 29  1  6  0  0  0
  5 30  1  6  0  0  0
 13 22  1  1  0  0  0
 24 31  1  4  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025821

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CCC(CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22?,24-,25+,26?,27?,28+,29-,30+/m1/s1

> <INCHI_KEY>
GHXNTTGYUBGTRM-GNYYIKLASA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.42491844522466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.861803807333335

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.0152

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
24epsilon-Ethyl-25(27)-dehydrolophenol

$$$$