Mrv0541 05061309242D          

 31 35  0  0  0  0            999 V2000
    2.5200    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
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 25 21  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030560

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(CCC(O)C5=C)C4(C)CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3

> <INCHI_KEY>
QEDMSLJZGCZBIF-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.83680177506889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,10,13,19-pentamethyl-18-methylidene-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.418883509953552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3033803527463164

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-isopropyl-2,5,10,13,19-pentamethyl-18-methylidenepentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cymbopogonol

> <CAS>
60816-94-6

$$$$