(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H40O4 — CID 67626041

IUPAC(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C31H40O4/c1-5-16-35-19-31(34-4)15-14-28-26-12-10-23-17-24(33)11-13-25(23)29(26)27(18-30(28,31)3)22-8-6-21(7-9-22)20(2)32/h6-9,17,26-28H,5,10-16,18-19H2,1-4H3/t26-,27+,28-,30-,31+/m0/s1
InChIKeyVUOFJIBUXSAAQO-WHNCZFSTSA-N
MW476.66 g/mol
LogP6.60
Rot. Bonds7

About (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67626041) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67626041
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C31H40O4/c1-5-16-35-19-31(34-4)15-14-28-26-12-10-23-17-24(33)11-13-25(23)29(26)27(18-30(28,31)3)22-8-6-21(7-9-22)20(2)32/h6-9,17,26-28H,5,10-16,18-19H2,1-4H3/t26-,27+,28-,30-,31+/m0/s1
InChIKeyVUOFJIBUXSAAQO-WHNCZFSTSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 67626041) is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VUOFJIBUXSAAQO-WHNCZFSTSA-N. The full InChI is InChI=1S/C31H40O4/c1-5-16-35-19-31(34-4)15-14-28-26-12-10-23-17-24(33)11-13-25(23)29(26)27(18-30(28,31)3)22-8-6-21(7-9-22)20(2)32/h6-9,17,26-28H,5,10-16,18-19H2,1-4H3/t26-,27+,28-,30-,31+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 476.66 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-methoxy-13-methyl-17-(propoxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).