17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H34O3 — CID 142845235

About 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 142845235) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 142845235
• Molecular Formula: C28H34O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.25
• IUPAC Name: 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=CCOc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1C
• InChI: InChI=1S/C28H34O3/c1-4-13-31-25-11-6-18(14-17(25)2)23-16-28(3)24(10-12-26(28)30)22-8-5-19-15-20(29)7-9-21(19)27(22)23/h4,6,11,14-15,22-24,26,30H,1,5,7-10,12-13,16H2,2-3H3
• InChIKey: VTSMWYIUUULWQM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 142845235) is 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=CCOc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1C.

What is the InChIKey of 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is VTSMWYIUUULWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3/c1-4-13-31-25-11-6-18(14-17(25)2)23-16-28(3)24(10-12-26(28)30)22-8-5-19-15-20(29)7-9-21(19)27(22)23/h4,6,11,14-15,22-24,26,30H,1,5,7-10,12-13,16H2,2-3H3.

What are the key properties of 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 418.58 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).