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

C30H44O4 — CID 14314212

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

5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one (PubChem CID 14314212) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one
• PubChem CID: 14314212
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one
• SMILES: CC1=CC(O)(C[C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)OC1=O
• InChI: InChI=1S/C30H44O4/c1-18(16-30(33)17-19(2)25(32)34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,17-18,20-21,23,33H,9-16H2,1-7H3/t18-,20-,21-,23+,27-,28-,29+,30?/m1/s1
• InChIKey: MEAHVVNSTHAEJW-AIALLWDPSA-N
• XLogP: 6.38
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.38
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 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one?

The IUPAC name of 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one (CID 14314212) is 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one.

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

The canonical SMILES for 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one is CC1=CC(O)(C[C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)OC1=O.

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

The InChIKey is MEAHVVNSTHAEJW-AIALLWDPSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(16-30(33)17-19(2)25(32)34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,17-18,20-21,23,33H,9-16H2,1-7H3/t18-,20-,21-,23+,27-,28-,29+,30?/m1/s1.

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

5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one has a molecular weight of 468.68 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-methyl-5-[(2R)-2-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-2-one is sourced from PubChem (CID 14314212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).