(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C31H34O2 — CID 57400334

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H34O2/c1-30-17-15-27-26-14-12-25(32)19-24(26)11-13-28(27)29(30)16-18-31(30,33)20-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,12,14,19,27-29,32-33H,11,13,15-18,20H2,1H3/t27-,28-,29+,30+,31-/m1/s1
InChIKeyMPOKUZQIPUCUNH-ZOROSQJXSA-N
MW438.61 g/mol
LogP6.89
Rot. Bonds3

About (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57400334) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID57400334
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H34O2/c1-30-17-15-27-26-14-12-25(32)19-24(26)11-13-28(27)29(30)16-18-31(30,33)20-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,12,14,19,27-29,32-33H,11,13,15-18,20H2,1H3/t27-,28-,29+,30+,31-/m1/s1
InChIKeyMPOKUZQIPUCUNH-ZOROSQJXSA-N
XLogP6.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 57400334) is (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MPOKUZQIPUCUNH-ZOROSQJXSA-N. The full InChI is InChI=1S/C31H34O2/c1-30-17-15-27-26-14-12-25(32)19-24(26)11-13-28(27)29(30)16-18-31(30,33)20-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,12,14,19,27-29,32-33H,11,13,15-18,20H2,1H3/t27-,28-,29+,30+,31-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 438.61 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57400334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).