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

C26H44O3 — CID 154516140

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

4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (PubChem CID 154516140) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
• PubChem CID: 154516140
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
• SMILES: CC(CC(C)C1CCC2C3C(O)CC4C[C@H](C)CCC4(C)C3CCC12C)C(=O)O
• InChI: InChI=1S/C26H44O3/c1-15-8-10-25(4)18(12-15)14-22(27)23-20-7-6-19(16(2)13-17(3)24(28)29)26(20,5)11-9-21(23)25/h15-23,27H,6-14H2,1-5H3,(H,28,29)/t15-,16?,17?,18?,19?,20?,21?,22?,23?,25?,26?/m1/s1
• InChIKey: CCWQBLLIRSQBLH-IHGSKWIMSA-N
• XLogP: 6.00
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (CID 154516140) is 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid.

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

The canonical SMILES for 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid is CC(CC(C)C1CCC2C3C(O)CC4C[C@H](C)CCC4(C)C3CCC12C)C(=O)O.

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

The InChIKey is CCWQBLLIRSQBLH-IHGSKWIMSA-N. The full InChI is InChI=1S/C26H44O3/c1-15-8-10-25(4)18(12-15)14-22(27)23-20-7-6-19(16(2)13-17(3)24(28)29)26(20,5)11-9-21(23)25/h15-23,27H,6-14H2,1-5H3,(H,28,29)/t15-,16?,17?,18?,19?,20?,21?,22?,23?,25?,26?/m1/s1.

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

4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid has a molecular weight of 404.64 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid is sourced from PubChem (CID 154516140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).