5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid

C30H36O7 — CID 57205899

About 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid

5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid (PubChem CID 57205899) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid
• PubChem CID: 57205899
• Molecular Formula: C30H36O7
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(O)C(=O)C(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C30H36O7/c1-28-12-10-19(31)14-18(28)8-9-20-22-11-13-30(37,29(22,2)16-23(32)25(20)28)27(36)26(35)21(15-24(33)34)17-6-4-3-5-7-17/h3-7,14,20-22,25,27,36-37H,8-13,15-16H2,1-2H3,(H,33,34)/t20-,21?,22-,25+,27?,28-,29-,30-/m0/s1
• InChIKey: LUFHSLJMTLFCKJ-GMTWJBRFSA-N
• XLogP: 3.62
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid?

The IUPAC name of 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid (CID 57205899) is 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid.

What is the SMILES notation for 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid?

The canonical SMILES for 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(O)C(=O)C(CC(=O)O)c1ccccc1.

What is the InChIKey of 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid?

The InChIKey is LUFHSLJMTLFCKJ-GMTWJBRFSA-N. The full InChI is InChI=1S/C30H36O7/c1-28-12-10-19(31)14-18(28)8-9-20-22-11-13-30(37,29(22,2)16-23(32)25(20)28)27(36)26(35)21(15-24(33)34)17-6-4-3-5-7-17/h3-7,14,20-22,25,27,36-37H,8-13,15-16H2,1-2H3,(H,33,34)/t20-,21?,22-,25+,27?,28-,29-,30-/m0/s1.

What are the key properties of 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid?

5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid has a molecular weight of 508.61 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 57205899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).