2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone

C29H39F2N3O2 — CID 122471682

IUPAC2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone
SMILESCC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5ccc(F)c(F)c5n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H39F2N3O2/c1-4-29-14-13-27(2,36)15-17(29)5-6-18-19-7-8-21(28(19,3)12-11-20(18)29)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,4-8,11-16H2,1-3H3/t17-,18-,19-,20-,21+,27+,28-,29-/m0/s1
InChIKeyNHFDJKRQQMBXQP-LOIRQZKQSA-N
MW499.65 g/mol
LogP6.08
Rot. Bonds4

About 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone

2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone (PubChem CID 122471682) has the molecular formula C29H39F2N3O2 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone.

Molecular Properties

Compound Name2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone
PubChem CID122471682
Molecular FormulaC29H39F2N3O2
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone
SMILESCC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5ccc(F)c(F)c5n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H39F2N3O2/c1-4-29-14-13-27(2,36)15-17(29)5-6-18-19-7-8-21(28(19,3)12-11-20(18)29)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,4-8,11-16H2,1-3H3/t17-,18-,19-,20-,21+,27+,28-,29-/m0/s1
InChIKeyNHFDJKRQQMBXQP-LOIRQZKQSA-N
XLogP6.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone with MolForge

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Related Compounds

2-(4,5-difluorobenzotriazol-2-yl)-1-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163717827
2-(4,5-difluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 121291850
2-(4,6-difluorobenzotriazol-2-yl)-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]ethanone
CID 122471685
2-(4-fluoro-5-methylbenzotriazol-2-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134237721
2-(4,5-difluorobenzotriazol-1-yl)-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]ethanone
CID 122471683
2-(4-fluorobenzotriazol-2-yl)-1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123257339
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-(triazol-2-yl)ethanone
CID 122471550
2-(4,5-dimethoxybenzotriazol-2-yl)-1-[(3R,5S,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 155236504
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methoxybenzotriazol-2-yl)ethanone
CID 122501907
1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methoxybenzotriazol-2-yl)ethanone
CID 123346804
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-(3-methylpyrazol-1-yl)ethanone
CID 122471553
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-(6-fluorobenzotriazol-1-yl)ethanone
CID 122471676

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone?
The IUPAC name of 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone (CID 122471682) is 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone.
What is the SMILES notation for 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone?
The canonical SMILES for 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone is CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5ccc(F)c(F)c5n4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone?
The InChIKey is NHFDJKRQQMBXQP-LOIRQZKQSA-N. The full InChI is InChI=1S/C29H39F2N3O2/c1-4-29-14-13-27(2,36)15-17(29)5-6-18-19-7-8-21(28(19,3)12-11-20(18)29)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,4-8,11-16H2,1-3H3/t17-,18-,19-,20-,21+,27+,28-,29-/m0/s1.
What are the key properties of 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone?
2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone has a molecular weight of 499.65 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluorobenzotriazol-2-yl)-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]ethanone is sourced from PubChem (CID 122471682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).