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

C30H42FN3O2 — CID 122471573

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

1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone (PubChem CID 122471573) has the molecular formula C30H42FN3O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone
• PubChem CID: 122471573
• Molecular Formula: C30H42FN3O2
• Molecular Weight: 495.68 g/mol
• Exact Mass: 495.33
• IUPAC Name: 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone
• SMILES: CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nnc5ccc(C)c(F)c54)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H42FN3O2/c1-5-30-15-14-28(3,36)16-19(30)7-8-20-21-9-10-23(29(21,4)13-12-22(20)30)25(35)17-34-27-24(32-33-34)11-6-18(2)26(27)31/h6,11,19-23,36H,5,7-10,12-17H2,1-4H3/t19-,20-,21-,22-,23+,28+,29-,30-/m0/s1
• InChIKey: DEZMQXPZUWWXSB-PPVJWZJDSA-N
• XLogP: 6.25
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone (CID 122471573) is 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone is CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nnc5ccc(C)c(F)c54)[C@@]3(C)CC[C@@H]12.

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

The InChIKey is DEZMQXPZUWWXSB-PPVJWZJDSA-N. The full InChI is InChI=1S/C30H42FN3O2/c1-5-30-15-14-28(3,36)16-19(30)7-8-20-21-9-10-23(29(21,4)13-12-22(20)30)25(35)17-34-27-24(32-33-34)11-6-18(2)26(27)31/h6,11,19-23,36H,5,7-10,12-17H2,1-4H3/t19-,20-,21-,22-,23+,28+,29-,30-/m0/s1.

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

1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone has a molecular weight of 495.68 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(7-fluoro-6-methylbenzotriazol-1-yl)ethanone is sourced from PubChem (CID 122471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).