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

C24H40O3 — CID 145364623

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

4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 145364623) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
• PubChem CID: 145364623
• Molecular Formula: C24H40O3
• Molecular Weight: 376.58 g/mol
• Exact Mass: 376.30
• IUPAC Name: 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
• SMILES: C[C@H]1C(O)C2C3CCC(CCCC(=O)O)C3(C)CCC2C2(C)CCCCC12
• InChI: InChI=1S/C24H40O3/c1-15-17-8-4-5-13-24(17,3)19-12-14-23(2)16(7-6-9-20(25)26)10-11-18(23)21(19)22(15)27/h15-19,21-22,27H,4-14H2,1-3H3,(H,25,26)/t15-,16?,17?,18?,19?,21?,22?,23?,24?/m1/s1
• InChIKey: OZJTUDZFRGSMDU-LITXRXINSA-N
• XLogP: 5.51
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (CID 145364623) is 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

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

The canonical SMILES for 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is C[C@H]1C(O)C2C3CCC(CCCC(=O)O)C3(C)CCC2C2(C)CCCCC12.

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

The InChIKey is OZJTUDZFRGSMDU-LITXRXINSA-N. The full InChI is InChI=1S/C24H40O3/c1-15-17-8-4-5-13-24(17,3)19-12-14-23(2)16(7-6-9-20(25)26)10-11-18(23)21(19)22(15)27/h15-19,21-22,27H,4-14H2,1-3H3,(H,25,26)/t15-,16?,17?,18?,19?,21?,22?,23?,24?/m1/s1.

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

4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 376.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 145364623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).