(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one

C29H41F2N3O2 — CID 166762942

IUPAC(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one
SMILESCC[C@H]1[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2CC[C@]1(C)[C@H](C)C(=O)Cn1nc2ccc(F)c(F)c2n1
InChIInChI=1S/C29H41F2N3O2/c1-6-20-19-8-7-18-15-27(3,36)13-14-29(18,5)21(19)11-12-28(20,4)17(2)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,6-8,11-16H2,1-5H3/t17-,18+,19+,20+,21+,27-,28-,29+/m1/s1
InChIKeyILWLJVCQZSRXJA-KQSYMRGFSA-N
MW501.66 g/mol
LogP6.32
Rot. Bonds5

About (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one

(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one (PubChem CID 166762942) has the molecular formula C29H41F2N3O2 and a molecular weight of 501.66 g/mol. Its IUPAC name is (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one
PubChem CID166762942
Molecular FormulaC29H41F2N3O2
Molecular Weight501.66 g/mol
Exact Mass501.32
IUPAC Name(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one
SMILESCC[C@H]1[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2CC[C@]1(C)[C@H](C)C(=O)Cn1nc2ccc(F)c(F)c2n1
InChIInChI=1S/C29H41F2N3O2/c1-6-20-19-8-7-18-15-27(3,36)13-14-29(18,5)21(19)11-12-28(20,4)17(2)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,6-8,11-16H2,1-5H3/t17-,18+,19+,20+,21+,27-,28-,29+/m1/s1
InChIKeyILWLJVCQZSRXJA-KQSYMRGFSA-N
XLogP6.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one with MolForge

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Related Compounds

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-(4,5-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
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-bromo-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;4,5-difluoro-2H-benzotriazole;2-(4,5-difluorobenzotriazol-1-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;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;methane
CID 158570143
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-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
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-(4,5-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
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
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-[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,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-2-yl)ethanone
CID 139363418

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one?
The IUPAC name of (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one (CID 166762942) is (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one.
What is the SMILES notation for (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one?
The canonical SMILES for (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one is CC[C@H]1[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2CC[C@]1(C)[C@H](C)C(=O)Cn1nc2ccc(F)c(F)c2n1.
What is the InChIKey of (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one?
The InChIKey is ILWLJVCQZSRXJA-KQSYMRGFSA-N. The full InChI is InChI=1S/C29H41F2N3O2/c1-6-20-19-8-7-18-15-27(3,36)13-14-29(18,5)21(19)11-12-28(20,4)17(2)24(35)16-34-32-23-10-9-22(30)25(31)26(23)33-34/h9-10,17-21,36H,6-8,11-16H2,1-5H3/t17-,18+,19+,20+,21+,27-,28-,29+/m1/s1.
What are the key properties of (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one?
(3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one has a molecular weight of 501.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,2S,4aS,4bS,7R,8aS,10aS)-1-ethyl-7-hydroxy-2,4b,7-trimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-1-(4,5-difluorobenzotriazol-2-yl)butan-2-one is sourced from PubChem (CID 166762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).