5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid

C32H54O2 — CID 54000943

About 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid

5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid (PubChem CID 54000943) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
• PubChem CID: 54000943
• Molecular Formula: C32H54O2
• Molecular Weight: 470.78 g/mol
• Exact Mass: 470.41
• IUPAC Name: 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H54O2/c1-22(2)9-8-10-23(3)27-15-16-28-26-14-13-25-21-24(11-6-7-12-30(33)34)17-19-31(25,4)29(26)18-20-32(27,28)5/h13,22-24,26-29H,6-12,14-21H2,1-5H3,(H,33,34)/t23-,24?,26?,27-,28?,29?,31+,32-/m1/s1
• InChIKey: KLOCVTREFCEALL-RYWBLFLCSA-N
• XLogP: 9.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.78
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?

The IUPAC name of 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid (CID 54000943) is 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid.

What is the SMILES notation for 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?

The canonical SMILES for 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?

The InChIKey is KLOCVTREFCEALL-RYWBLFLCSA-N. The full InChI is InChI=1S/C32H54O2/c1-22(2)9-8-10-23(3)27-15-16-28-26-14-13-25-21-24(11-6-7-12-30(33)34)17-19-31(25,4)29(26)18-20-32(27,28)5/h13,22-24,26-29H,6-12,14-21H2,1-5H3,(H,33,34)/t23-,24?,26?,27-,28?,29?,31+,32-/m1/s1.

What are the key properties of 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?

5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid has a molecular weight of 470.78 g/mol, XLogP of 9.29, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid is sourced from PubChem (CID 54000943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).