3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C28H34O5 — CID 71835399

About 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 71835399) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 71835399
• Molecular Formula: C28H34O5
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.24
• IUPAC Name: 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: COc1cc(C=C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)cc2c1OCO2
• InChI: InChI=1S/C28H34O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h4,10-12,19-22,29H,5-9,13-15H2,1-3H3
• InChIKey: IVXZBYUDBRZPHL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 71835399) is 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is COc1cc(C=C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2=O)cc2c1OCO2.

What is the InChIKey of 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is IVXZBYUDBRZPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h4,10-12,19-22,29H,5-9,13-15H2,1-3H3.

What are the key properties of 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 450.58 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71835399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).