2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid

C28H43ClO4 — CID 71346244

About 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid

2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid (PubChem CID 71346244) has the molecular formula C28H43ClO4 and a molecular weight of 479.10 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid
• PubChem CID: 71346244
• Molecular Formula: C28H43ClO4
• Molecular Weight: 479.10 g/mol
• Exact Mass: 478.28
• IUPAC Name: 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid
• SMILES: C=C(C(=O)CC(C(=O)O)C1CCC2C3CCC4C(Cl)C(O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C28H43ClO4/c1-15(2)16(3)24(31)14-18(26(32)33)20-9-8-19-17-6-7-22-25(29)23(30)11-13-28(22,5)21(17)10-12-27(19,20)4/h15,17-23,25,30H,3,6-14H2,1-2,4-5H3,(H,32,33)
• InChIKey: DHENOLVIJJTNHM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.10
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid?

The IUPAC name of 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid (CID 71346244) is 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid.

What is the SMILES notation for 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid?

The canonical SMILES for 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid is C=C(C(=O)CC(C(=O)O)C1CCC2C3CCC4C(Cl)C(O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid?

The InChIKey is DHENOLVIJJTNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClO4/c1-15(2)16(3)24(31)14-18(26(32)33)20-9-8-19-17-6-7-22-25(29)23(30)11-13-28(22,5)21(17)10-12-27(19,20)4/h15,17-23,25,30H,3,6-14H2,1-2,4-5H3,(H,32,33).

What are the key properties of 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid?

2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid has a molecular weight of 479.10 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid is sourced from PubChem (CID 71346244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).