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

C26H43FO3 — CID 126640833

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

methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 126640833) has the molecular formula C26H43FO3 and a molecular weight of 422.63 g/mol. Its IUPAC name is methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 126640833
• Molecular Formula: C26H43FO3
• Molecular Weight: 422.63 g/mol
• Exact Mass: 422.32
• IUPAC Name: methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](F)C(CO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H43FO3/c1-16(5-10-23(29)30-4)19-8-9-20-18-6-7-22-24(27)17(15-28)11-13-26(22,3)21(18)12-14-25(19,20)2/h16-22,24,28H,5-15H2,1-4H3/t16-,17?,18+,19?,20+,21+,22-,24+,25-,26-/m1/s1
• InChIKey: HBVAEOVOQULARU-SGPMATNDSA-N
• XLogP: 5.79
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 126640833) is methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

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

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

The InChIKey is HBVAEOVOQULARU-SGPMATNDSA-N. The full InChI is InChI=1S/C26H43FO3/c1-16(5-10-23(29)30-4)19-8-9-20-18-6-7-22-24(27)17(15-28)11-13-26(22,3)21(18)12-14-25(19,20)2/h16-22,24,28H,5-15H2,1-4H3/t16-,17?,18+,19?,20+,21+,22-,24+,25-,26-/m1/s1.

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

methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 422.63 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-3-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 126640833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).