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

C33H34O3 — CID 57045906

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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(OCc4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C33H34O3/c1-32-16-14-26(34)20-25(32)10-13-28-29(32)15-17-33(2)30(28)19-24(31(33)35)18-22-8-11-27(12-9-22)36-21-23-6-4-3-5-7-23/h3-9,11-12,14,16,18,20,28-30H,10,13,15,17,19,21H2,1-2H3/t28-,29+,30+,32+,33+/m1/s1
InChIKeyPDZYRMKBFQXOTO-STOHTMMWSA-N
MW478.63 g/mol
LogP7.14
Rot. Bonds4

About (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57045906) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57045906
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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(OCc4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C33H34O3/c1-32-16-14-26(34)20-25(32)10-13-28-29(32)15-17-33(2)30(28)19-24(31(33)35)18-22-8-11-27(12-9-22)36-21-23-6-4-3-5-7-23/h3-9,11-12,14,16,18,20,28-30H,10,13,15,17,19,21H2,1-2H3/t28-,29+,30+,32+,33+/m1/s1
InChIKeyPDZYRMKBFQXOTO-STOHTMMWSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.14
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57045906) is (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc4ccccc4)cc3)C[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PDZYRMKBFQXOTO-STOHTMMWSA-N. The full InChI is InChI=1S/C33H34O3/c1-32-16-14-26(34)20-25(32)10-13-28-29(32)15-17-33(2)30(28)19-24(31(33)35)18-22-8-11-27(12-9-22)36-21-23-6-4-3-5-7-23/h3-9,11-12,14,16,18,20,28-30H,10,13,15,17,19,21H2,1-2H3/t28-,29+,30+,32+,33+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-16-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 478.63 g/mol, XLogP of 7.14, 4 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-phenylmethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).