[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

C23H35N3O4 — CID 90424438

IUPAC[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CCn2cncn2)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H35N3O4/c1-15(27)30-21-18-4-5-20(29)23(18,3)10-7-19(21)22(2)9-6-17(28)12-16(22)8-11-26-14-24-13-25-26/h13-14,16-19,21,28H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-,23-/m0/s1
InChIKeySCQFTPINMJERAZ-ONCXAFAASA-N
MW417.55 g/mol
LogP3.16
Rot. Bonds5

About [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate

[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (PubChem CID 90424438) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
PubChem CID90424438
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CCn2cncn2)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H35N3O4/c1-15(27)30-21-18-4-5-20(29)23(18,3)10-7-19(21)22(2)9-6-17(28)12-16(22)8-11-26-14-24-13-25-26/h13-14,16-19,21,28H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-,23-/m0/s1
InChIKeySCQFTPINMJERAZ-ONCXAFAASA-N
XLogP3.16
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate with MolForge

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Related Compounds

(3aR,4R,5R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130402751
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2R,4S)-1,4-dimethyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 118969603
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423618
[(7aS)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(1S,3S,4R)-4-[(4S,7aS)-4-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 159347701
(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 161390281
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423844
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
CID 123708988
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
CID 123813394
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91450103

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate (CID 90424438) is [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CCn2cncn2)CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
The InChIKey is SCQFTPINMJERAZ-ONCXAFAASA-N. The full InChI is InChI=1S/C23H35N3O4/c1-15(27)30-21-18-4-5-20(29)23(18,3)10-7-19(21)22(2)9-6-17(28)12-16(22)8-11-26-14-24-13-25-26/h13-14,16-19,21,28H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-,23-/m0/s1.
What are the key properties of [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate?
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate has a molecular weight of 417.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 90424438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).