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

C25H39N3O2 — CID 122471550

IUPAC1-[(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
SMILESCC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nccn4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H39N3O2/c1-4-25-12-11-23(2,30)15-17(25)5-6-18-19-7-8-21(24(19,3)10-9-20(18)25)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,4-12,15-16H2,1-3H3/t17-,18-,19-,20-,21+,23+,24-,25-/m0/s1
InChIKeyIPVSXECBKVWMKC-XPUKREFJSA-N
MW413.61 g/mol
LogP4.65
Rot. Bonds4

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-(triazol-2-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-(triazol-2-yl)ethanone (PubChem CID 122471550) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 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-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(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
PubChem CID122471550
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name1-[(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
SMILESCC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nccn4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H39N3O2/c1-4-25-12-11-23(2,30)15-17(25)5-6-18-19-7-8-21(24(19,3)10-9-20(18)25)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,4-12,15-16H2,1-3H3/t17-,18-,19-,20-,21+,23+,24-,25-/m0/s1
InChIKeyIPVSXECBKVWMKC-XPUKREFJSA-N
XLogP4.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(3-methylpyrazol-1-yl)ethanone
CID 122471553
1-[(3R,5R,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-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 122471673
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-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
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-methylpyrazolo[4,3-b]pyridin-2-yl)ethanone
CID 122471590
1-[(3R,5R,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-(5-methoxybenzotriazol-1-yl)ethanone
CID 142612895
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
1-[(3R,5S,8S,9S,10R,14S,17S)-10-(ethoxymethyl)-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-(5-methyltetrazol-2-yl)ethanone
CID 138660894
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
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
2-(4,6-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 122471686
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

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-(triazol-2-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-(triazol-2-yl)ethanone (CID 122471550) 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-(triazol-2-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-(triazol-2-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-(triazol-2-yl)ethanone is CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nccn4)[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-(triazol-2-yl)ethanone?
The InChIKey is IPVSXECBKVWMKC-XPUKREFJSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-4-25-12-11-23(2,30)15-17(25)5-6-18-19-7-8-21(24(19,3)10-9-20(18)25)22(29)16-28-26-13-14-27-28/h13-14,17-21,30H,4-12,15-16H2,1-3H3/t17-,18-,19-,20-,21+,23+,24-,25-/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-(triazol-2-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-(triazol-2-yl)ethanone has a molecular weight of 413.61 g/mol, XLogP of 4.65, 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-(triazol-2-yl)ethanone is sourced from PubChem (CID 122471550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).