2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid

C30H42O3 — CID 85129249

About 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid

2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid (PubChem CID 85129249) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
• PubChem CID: 85129249
• Molecular Formula: C30H42O3
• Molecular Weight: 450.66 g/mol
• Exact Mass: 450.31
• IUPAC Name: 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
• SMILES: CC(=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)C=CC(=O)C(C)(C)C1=CC3)C(=O)O
• InChI: InChI=1S/C30H42O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,12,15-16,19,21H,8-9,11,13-14,17-18H2,1-7H3,(H,32,33)
• InChIKey: ZJBYEJNGZLUWAV-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.66
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid?

The IUPAC name of 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid (CID 85129249) is 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid.

What is the SMILES notation for 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid?

The canonical SMILES for 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid is CC(=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)C=CC(=O)C(C)(C)C1=CC3)C(=O)O.

What is the InChIKey of 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid?

The InChIKey is ZJBYEJNGZLUWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,12,15-16,19,21H,8-9,11,13-14,17-18H2,1-7H3,(H,32,33).

What are the key properties of 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid?

2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid has a molecular weight of 450.66 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-7,11,12,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid is sourced from PubChem (CID 85129249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).