1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone

C26H43N3O3 — CID 146631872

IUPAC1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone
SMILESCCO[C@@H](CC)C(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]23)C1
InChIInChI=1S/C26H43N3O3/c1-5-24(32-6-2)26(4,31)16-18-7-8-20-19(15-18)11-12-25(3)21(20)9-10-22(25)23(30)17-29-27-13-14-28-29/h13-14,18-22,24,31H,5-12,15-17H2,1-4H3/t18-,19-,20-,21+,22-,24+,25+,26?/m1/s1
InChIKeyMKRCZVYSIPUJQG-VCNQWQLGSA-N
MW445.65 g/mol
LogP4.66
Rot. Bonds9

About 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone (PubChem CID 146631872) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone
PubChem CID146631872
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Name1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone
SMILESCCO[C@@H](CC)C(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]23)C1
InChIInChI=1S/C26H43N3O3/c1-5-24(32-6-2)26(4,31)16-18-7-8-20-19(15-18)11-12-25(3)21(20)9-10-22(25)23(30)17-29-27-13-14-28-29/h13-14,18-22,24,31H,5-12,15-17H2,1-4H3/t18-,19-,20-,21+,22-,24+,25+,26?/m1/s1
InChIKeyMKRCZVYSIPUJQG-VCNQWQLGSA-N
XLogP4.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone with MolForge

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Related Compounds

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 175636963
1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
CID 144966433
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-hydroxy-2-methylpentyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(benzotriazol-1-yl)ethanone
CID 146363044
1-[5-(2-cyclopropylethynyl)-5-hydroxy-15-methyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-(triazol-2-yl)ethanone
CID 123898263
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429
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
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442453
2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 145065332
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-hydroxy-6-methoxy-2-methylhexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(4-chlorobenzotriazol-1-yl)ethanone
CID 166749324
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 160549031

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone (CID 146631872) is 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone is CCO[C@@H](CC)C(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]23)C1.
What is the InChIKey of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone?
The InChIKey is MKRCZVYSIPUJQG-VCNQWQLGSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-5-24(32-6-2)26(4,31)16-18-7-8-20-19(15-18)11-12-25(3)21(20)9-10-22(25)23(30)17-29-27-13-14-28-29/h13-14,18-22,24,31H,5-12,15-17H2,1-4H3/t18-,19-,20-,21+,22-,24+,25+,26?/m1/s1.
What are the key properties of 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone?
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone has a molecular weight of 445.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(3S)-3-ethoxy-2-hydroxy-2-methylpentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 146631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).