4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one

C30H44O4 — CID 162874810

About 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one

4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one (PubChem CID 162874810) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
• PubChem CID: 162874810
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one
• SMILES: CC(CC1C=C(CO)C(=O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H44O4/c1-18(15-20-16-19(17-31)26(33)34-20)21-9-13-30(6)23-7-8-24-27(2,3)25(32)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16,18,20-22,24,31H,8-15,17H2,1-6H3
• InChIKey: JOPTYCIEJIHVOW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?

The IUPAC name of 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one (CID 162874810) is 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one.

What is the SMILES notation for 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?

The canonical SMILES for 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one is CC(CC1C=C(CO)C(=O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?

The InChIKey is JOPTYCIEJIHVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(15-20-16-19(17-31)26(33)34-20)21-9-13-30(6)23-7-8-24-27(2,3)25(32)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16,18,20-22,24,31H,8-15,17H2,1-6H3.

What are the key properties of 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one?

4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one has a molecular weight of 468.68 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)-2-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]-2H-furan-5-one is sourced from PubChem (CID 162874810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).