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

C25H32O3 — CID 129448538

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

(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 129448538) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 129448538
• Molecular Formula: C25H32O3
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.24
• IUPAC Name: (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: Cc1ccc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)o1
• InChI: InChI=1S/C25H32O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-22,26H,7-11,13-14H2,1-3H3/b16-12+/t18-,20-,21+,22+,24-,25+/m0/s1
• InChIKey: MWZAYFFYSWKEHF-BZULGAHOSA-N
• XLogP: 5.47
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 129448538) is (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is Cc1ccc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)o1.

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

The InChIKey is MWZAYFFYSWKEHF-BZULGAHOSA-N. The full InChI is InChI=1S/C25H32O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-22,26H,7-11,13-14H2,1-3H3/b16-12+/t18-,20-,21+,22+,24-,25+/m0/s1.

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

(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 380.53 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 129448538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).