(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

C25H28O2 — CID 90846649

IUPAC(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
SMILESC=C1C2[C@H]3[C@H](CC[C@]2(C)C[C@H]1O)c1ccc(O)cc1C[C@H]3c1ccccc1
InChIInChI=1S/C25H28O2/c1-15-22(27)14-25(2)11-10-20-19-9-8-18(26)12-17(19)13-21(23(20)24(15)25)16-6-4-3-5-7-16/h3-9,12,20-24,26-27H,1,10-11,13-14H2,2H3/t20-,21+,22-,23+,24?,25-/m1/s1
InChIKeyUJDRXYZCBZGCRS-FRZLVKPUSA-N
MW360.50 g/mol
LogP5.17
Rot. Bonds1

About (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

(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 (PubChem CID 90846649) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90846649
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name(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
SMILESC=C1C2[C@H]3[C@H](CC[C@]2(C)C[C@H]1O)c1ccc(O)cc1C[C@H]3c1ccccc1
InChIInChI=1S/C25H28O2/c1-15-22(27)14-25(2)11-10-20-19-9-8-18(26)12-17(19)13-21(23(20)24(15)25)16-6-4-3-5-7-16/h3-9,12,20-24,26-27H,1,10-11,13-14H2,2H3/t20-,21+,22-,23+,24?,25-/m1/s1
InChIKeyUJDRXYZCBZGCRS-FRZLVKPUSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(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
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(5R,6S)-5-[4-(methylamino)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923514
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
(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,16R)-13-methyl-15-methylidene-7-phenyl-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2[C@H]3[C@H](CC[C@]2(C)C[C@H]1O)c1ccc(O)cc1C[C@H]3c1ccccc1.
What is the InChIKey of (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?
The InChIKey is UJDRXYZCBZGCRS-FRZLVKPUSA-N. The full InChI is InChI=1S/C25H28O2/c1-15-22(27)14-25(2)11-10-20-19-9-8-18(26)12-17(19)13-21(23(20)24(15)25)16-6-4-3-5-7-16/h3-9,12,20-24,26-27H,1,10-11,13-14H2,2H3/t20-,21+,22-,23+,24?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.50 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90846649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).