(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

C27H32O2 — CID 140506950

IUPAC(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC=C(C)C1[C@H](O)C[C@@]2(C)CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C27H32O2/c1-16(2)24-23(29)15-27(3)12-11-21-20-10-9-19(28)13-18(20)14-22(25(21)26(24)27)17-7-5-4-6-8-17/h4-10,13,21-26,28-29H,1,11-12,14-15H2,2-3H3/t21-,22+,23-,24?,25+,26+,27-/m1/s1
InChIKeyMBFGVJSHWZJSEB-TXZPQQFMSA-N
MW388.55 g/mol
LogP5.81
Rot. Bonds2

About (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol

(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (PubChem CID 140506950) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
PubChem CID140506950
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
SMILESC=C(C)C1[C@H](O)C[C@@]2(C)CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C27H32O2/c1-16(2)24-23(29)15-27(3)12-11-21-20-10-9-19(28)13-18(20)14-22(25(21)26(24)27)17-7-5-4-6-8-17/h4-10,13,21-26,28-29H,1,11-12,14-15H2,2-3H3/t21-,22+,23-,24?,25+,26+,27-/m1/s1
InChIKeyMBFGVJSHWZJSEB-TXZPQQFMSA-N
XLogP5.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,8R,9S,13R,14R,15S,16R)-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
CID 21057270
(7R,8R,9S,13R,16R)-13-methyl-15-methylidene-7-phenyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90846649
(7R,8S,9S,11S,13S,14R,16S)-11-fluoro-3,16-dihydroxy-13-methyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15-carbothialdehyde
CID 21057273
(8R,9S,13R,14R,15S,16R)-15-(2-fluoroprop-2-enyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91562297
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
13,16-dimethyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142082176
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91390695
(5R,6S)-5-[4-(methylamino)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923514
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(5R,6S)-5-(4-tert-butylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 169315914
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23396844

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol (CID 140506950) is (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is C=C(C)C1[C@H](O)C[C@@]2(C)CC[C@@H]3c4ccc(O)cc4C[C@@H](c4ccccc4)[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is MBFGVJSHWZJSEB-TXZPQQFMSA-N. The full InChI is InChI=1S/C27H32O2/c1-16(2)24-23(29)15-27(3)12-11-21-20-10-9-19(28)13-18(20)14-22(25(21)26(24)27)17-7-5-4-6-8-17/h4-10,13,21-26,28-29H,1,11-12,14-15H2,2-3H3/t21-,22+,23-,24?,25+,26+,27-/m1/s1.
What are the key properties of (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol?
(7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 388.55 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13R,14R,16R)-13-methyl-7-phenyl-15-prop-1-en-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 140506950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).