(8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H32O4 — CID 88682489

About (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88682489) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88682489
• Molecular Formula: C27H32O4
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.23
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3(Oc4ccccc4)OC3O)CC[C@@H]12
• InChI: InChI=1S/C27H32O4/c1-25-14-12-18(28)16-17(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)27(24(29)31-27)30-19-6-4-3-5-7-19/h3-7,12,14,16,20-24,29H,8-11,13,15H2,1-2H3/t20-,21-,22-,23?,24?,25-,26-,27?/m0/s1
• InChIKey: MIFZRMVCZXLQGM-LNNIHPJMSA-N
• XLogP: 5.03
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 88682489) is (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3(Oc4ccccc4)OC3O)CC[C@@H]12.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is MIFZRMVCZXLQGM-LNNIHPJMSA-N. The full InChI is InChI=1S/C27H32O4/c1-25-14-12-18(28)16-17(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)27(24(29)31-27)30-19-6-4-3-5-7-19/h3-7,12,14,16,20-24,29H,8-11,13,15H2,1-2H3/t20-,21-,22-,23?,24?,25-,26-,27?/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 420.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-(3-hydroxy-2-phenoxyoxiran-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88682489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).