1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone

C25H41N3O2 — CID 166763071

IUPAC1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone
SMILESCC[C@H]1[C@H]([C@@H]2CC[C@H](C(=O)Cn3nccn3)C2(C)C)CC[C@@H]2C[C@](C)(O)CC[C@@]21C
InChIInChI=1S/C25H41N3O2/c1-6-19-18(8-7-17-15-24(4,30)11-12-25(17,19)5)20-9-10-21(23(20,2)3)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,6-12,15-16H2,1-5H3/t17-,18-,19+,20+,21-,24-,25+/m1/s1
InChIKeyHFEKXXVDXFTEAS-FKPHJFAPSA-N
MW415.62 g/mol
LogP4.89
Rot. Bonds5

About 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone

1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone (PubChem CID 166763071) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone
PubChem CID166763071
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone
SMILESCC[C@H]1[C@H]([C@@H]2CC[C@H](C(=O)Cn3nccn3)C2(C)C)CC[C@@H]2C[C@](C)(O)CC[C@@]21C
InChIInChI=1S/C25H41N3O2/c1-6-19-18(8-7-17-15-24(4,30)11-12-25(17,19)5)20-9-10-21(23(20,2)3)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,6-12,15-16H2,1-5H3/t17-,18-,19+,20+,21-,24-,25+/m1/s1
InChIKeyHFEKXXVDXFTEAS-FKPHJFAPSA-N
XLogP4.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone with MolForge

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Related Compounds

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
(2S)-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]-2-(triazol-2-yl)propan-1-one
CID 121292029
1-[2-[(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]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942
2-hydroxy-1-[(3R,8R,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 158918844
2-[4-(aminomethyl)pyrazol-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
CID 130358651
2-(4-acetyltriazol-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
CID 130354357
1-[1-[2-[(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]-2-oxoethyl]triazol-4-yl]butan-1-one
CID 130354441
1-[(3R,5S,8R,9S,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]-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 175637491
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
1-[(3R)-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]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 166762947
1-[(3R,10S,13S,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 45006147
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 11537287

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone (CID 166763071) is 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone is CC[C@H]1[C@H]([C@@H]2CC[C@H](C(=O)Cn3nccn3)C2(C)C)CC[C@@H]2C[C@](C)(O)CC[C@@]21C.
What is the InChIKey of 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone?
The InChIKey is HFEKXXVDXFTEAS-FKPHJFAPSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-6-19-18(8-7-17-15-24(4,30)11-12-25(17,19)5)20-9-10-21(23(20,2)3)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,6-12,15-16H2,1-5H3/t17-,18-,19+,20+,21-,24-,25+/m1/s1.
What are the key properties of 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone?
1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone has a molecular weight of 415.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 166763071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).