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

C24H38O4 — CID 142566750

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

2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid (PubChem CID 142566750) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
• PubChem CID: 142566750
• Molecular Formula: C24H38O4
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.28
• IUPAC Name: 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
• SMILES: CC12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C24H38O4/c1-23-13-4-3-5-15(23)6-9-17-19-11-8-16(24(19,2)14-12-20(17)23)7-10-18(21(25)26)22(27)28/h15-20H,3-14H2,1-2H3,(H,25,26)(H,27,28)/t15?,16-,17?,19?,20?,23?,24+/m0/s1
• InChIKey: LXNHIFVBVYYKCY-BSRCNIJSSA-N
• XLogP: 5.60
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid (CID 142566750) is 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid.

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

The canonical SMILES for 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid is CC12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCC(C(=O)O)C(=O)O.

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

The InChIKey is LXNHIFVBVYYKCY-BSRCNIJSSA-N. The full InChI is InChI=1S/C24H38O4/c1-23-13-4-3-5-15(23)6-9-17-19-11-8-16(24(19,2)14-12-20(17)23)7-10-18(21(25)26)22(27)28/h15-20H,3-14H2,1-2H3,(H,25,26)(H,27,28)/t15?,16-,17?,19?,20?,23?,24+/m0/s1.

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

2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid has a molecular weight of 390.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid is sourced from PubChem (CID 142566750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).