17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H48O4 — CID 162894148

About 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162894148) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 162894148
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCOC1C=C2C3C(O)CC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O
• InChI: InChI=1S/C30H48O4/c1-8-34-26-15-22-23(29(7)14-11-21(31)17-30(26,29)33)12-13-28(6)24(16-25(32)27(22)28)20(5)10-9-19(4)18(2)3/h9-10,15,18-20,23-27,32-33H,8,11-14,16-17H2,1-7H3
• InChIKey: FPESVMYWFTWXKH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162894148) is 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCOC1C=C2C3C(O)CC(C(C)C=CC(C)C(C)C)C3(C)CCC2C2(C)CCC(=O)CC12O.

What is the InChIKey of 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is FPESVMYWFTWXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-8-34-26-15-22-23(29(7)14-11-21(31)17-30(26,29)33)12-13-28(6)24(16-25(32)27(22)28)20(5)10-9-19(4)18(2)3/h9-10,15,18-20,23-27,32-33H,8,11-14,16-17H2,1-7H3.

What are the key properties of 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 472.71 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylhept-3-en-2-yl)-6-ethoxy-5,15-dihydroxy-10,13-dimethyl-2,4,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162894148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).