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

C24H39FO3 — CID 126640829

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

(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 126640829) has the molecular formula C24H39FO3 and a molecular weight of 394.57 g/mol. Its IUPAC name is (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 126640829
• Molecular Formula: C24H39FO3
• Molecular Weight: 394.57 g/mol
• Exact Mass: 394.29
• IUPAC Name: (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](F)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H39FO3/c1-14(4-9-21(27)28)16-7-8-17-15-5-6-19-22(25)20(26)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16?,17+,18+,19-,20+,22-,23-,24-/m1/s1
• InChIKey: CMYXTYRPQODRSL-UASLXNOPSA-N
• XLogP: 5.46
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 126640829) is (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

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

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

The InChIKey is CMYXTYRPQODRSL-UASLXNOPSA-N. The full InChI is InChI=1S/C24H39FO3/c1-14(4-9-21(27)28)16-7-8-17-15-5-6-19-22(25)20(26)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16?,17+,18+,19-,20+,22-,23-,24-/m1/s1.

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

(4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 394.57 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 126640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).