2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile

C29H35F2NO3 — CID 153333751

About 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile

2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile (PubChem CID 153333751) has the molecular formula C29H35F2NO3 and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile
• PubChem CID: 153333751
• Molecular Formula: C29H35F2NO3
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.26
• IUPAC Name: 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile
• SMILES: C[C@@]1(O)CC[C@@]2(F)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=C=O)COc5ccc(C#N)c(F)c5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H35F2NO3/c1-27(34)11-12-29(31)20(14-27)4-6-22-24-8-7-23(28(24,2)10-9-25(22)29)19(16-33)17-35-21-5-3-18(15-32)26(30)13-21/h3,5,13,20,22-25,34H,4,6-12,14,17H2,1-2H3/t20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
• InChIKey: ZQBXWBXTWODGBD-JIWZCJBGSA-N
• XLogP: 5.95
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile (CID 153333751) is 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile.

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

The canonical SMILES for 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile is C[C@@]1(O)CC[C@@]2(F)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=C=O)COc5ccc(C#N)c(F)c5)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is ZQBXWBXTWODGBD-JIWZCJBGSA-N. The full InChI is InChI=1S/C29H35F2NO3/c1-27(34)11-12-29(31)20(14-27)4-6-22-24-8-7-23(28(24,2)10-9-25(22)29)19(16-33)17-35-21-5-3-18(15-32)26(30)13-21/h3,5,13,20,22-25,34H,4,6-12,14,17H2,1-2H3/t20-,22+,23-,24+,25+,27-,28-,29-/m1/s1.

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

2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile has a molecular weight of 483.60 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile is sourced from PubChem (CID 153333751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).