Mrv0541 01101310162D          

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M  END
> <DATABASE_ID>
CHEM030458

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22?,23+,24?,25-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
IXBAWFNSWVWXAS-DJDCKNGGSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.325943680316286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.481122827666669

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350325960580677

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.7001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
3beta-Hydroxy-22(30)-hopen-29-al

> <CAS>
62505-75-3

$$$$