(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

C32H32O3 — CID 56980271

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Oc4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C32H32O3/c1-31-16-14-24(33)20-23(31)10-13-27-28(31)15-17-32(2)29(27)19-22(30(32)34)18-21-8-11-26(12-9-21)35-25-6-4-3-5-7-25/h3-9,11-12,14,16,18,20,27-29H,10,13,15,17,19H2,1-2H3/t27-,28+,29+,31+,32+/m1/s1
InChIKeyHKPWZXAQBRSTLQ-CSRFLNOPSA-N
MW464.61 g/mol
LogP7.35
Rot. Bonds3

About (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56980271) has the molecular formula C32H32O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID56980271
Molecular FormulaC32H32O3
Molecular Weight464.61 g/mol
Exact Mass464.24
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Oc4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C32H32O3/c1-31-16-14-24(33)20-23(31)10-13-27-28(31)15-17-32(2)29(27)19-22(30(32)34)18-21-8-11-26(12-9-21)35-25-6-4-3-5-7-25/h3-9,11-12,14,16,18,20,27-29H,10,13,15,17,19H2,1-2H3/t27-,28+,29+,31+,32+/m1/s1
InChIKeyHKPWZXAQBRSTLQ-CSRFLNOPSA-N
XLogP7.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 56980271) is (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3ccc(Oc4ccccc4)cc3)C[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is HKPWZXAQBRSTLQ-CSRFLNOPSA-N. The full InChI is InChI=1S/C32H32O3/c1-31-16-14-24(33)20-23(31)10-13-27-28(31)15-17-32(2)29(27)19-22(30(32)34)18-21-8-11-26(12-9-21)35-25-6-4-3-5-7-25/h3-9,11-12,14,16,18,20,27-29H,10,13,15,17,19H2,1-2H3/t27-,28+,29+,31+,32+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 464.61 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).