Mrv2104 06072104302D          

 30 33  0  0  0  0            999 V2000
   -3.3995   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.3632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3995   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9706   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    0.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5417   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    3.5868    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
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001459

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
YYLFLRIUDMIWTD-FVKDPBDSNA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84501822776542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9aR,11aR)-1-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.395239486000001

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.34949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9aR,11aR)-1-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$