(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

C21H33N3O3 — CID 130402751

IUPAC(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
SMILESC[C@]1([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2O)CC[C@H](O)C[C@@H]1CCn1cncn1
InChIInChI=1S/C21H33N3O3/c1-20(17-6-9-21(2)16(19(17)27)3-4-18(21)26)8-5-15(25)11-14(20)7-10-24-13-22-12-23-24/h12-17,19,25,27H,3-11H2,1-2H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKeyUYWBDMZBTGGFBJ-DGWDJNBYSA-N
MW375.51 g/mol
LogP2.59
Rot. Bonds4

About (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

(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 (PubChem CID 130402751) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130402751
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(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
SMILESC[C@]1([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2O)CC[C@H](O)C[C@@H]1CCn1cncn1
InChIInChI=1S/C21H33N3O3/c1-20(17-6-9-21(2)16(19(17)27)3-4-18(21)26)8-5-15(25)11-14(20)7-10-24-13-22-12-23-24/h12-17,19,25,27H,3-11H2,1-2H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKeyUYWBDMZBTGGFBJ-DGWDJNBYSA-N
XLogP2.59
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(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
(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane
CID 142951399
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
[(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
5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838188
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1([C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2O)CC[C@H](O)C[C@@H]1CCn1cncn1.
What is the InChIKey of (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?
The InChIKey is UYWBDMZBTGGFBJ-DGWDJNBYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-20(17-6-9-21(2)16(19(17)27)3-4-18(21)26)8-5-15(25)11-14(20)7-10-24-13-22-12-23-24/h12-17,19,25,27H,3-11H2,1-2H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130402751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).