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

C24H30O3 — CID 3381031

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

16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 3381031) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 3381031
• Molecular Formula: C24H30O3
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.22
• IUPAC Name: 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(C=CC4CC(O)CCC43C)C1CC(=Cc1ccoc1)C2=O
• InChI: InChI=1S/C24H30O3/c1-23-8-5-18(25)13-17(23)3-4-19-20(23)6-9-24(2)21(19)12-16(22(24)26)11-15-7-10-27-14-15/h3-4,7,10-11,14,17-21,25H,5-6,8-9,12-13H2,1-2H3
• InChIKey: IBIVUTHWOTUMDZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.50
LogP ≤ 5	5.02
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 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 3381031) is 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(C=CC4CC(O)CCC43C)C1CC(=Cc1ccoc1)C2=O.

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

The InChIKey is IBIVUTHWOTUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-23-8-5-18(25)13-17(23)3-4-19-20(23)6-9-24(2)21(19)12-16(22(24)26)11-15-7-10-27-14-15/h3-4,7,10-11,14,17-21,25H,5-6,8-9,12-13H2,1-2H3.

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

16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 366.50 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 3381031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).