Mrv0541 05061311192D          

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   -3.0712   -0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9287    0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5818    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0903    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    3.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033012

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-25(2)21-11-16-28(5)22(26(21,3)14-12-23(25)32)9-8-19-20(10-15-27(19,28)4)30(7)17-13-24(34-30)29(6,33)18-31/h19-22,24,31,33H,8-18H2,1-7H3

> <INCHI_KEY>
LBWOQWCMNAJNNC-UHFFFAOYSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.7156

> <EXACT_MASS>
474.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.99855653759656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.378585102666665

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.187726941356967

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.26424623994382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.103081460598327

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
135.20229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
20,24-Epoxy-25,26-dihydroxydammaran-3-one

> <CAS>
146830-04-8

$$$$