1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone

C30H44FN3O3 — CID 138661268

IUPAC1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone
SMILESCC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nc5ccc(F)cc5n4)CC[C@@H]23)[C@]1(C)COC
InChIInChI=1S/C30H44FN3O3/c1-6-28(2,36)16-19-7-9-21-22-10-11-24(29(22,3)14-13-23(21)30(19,4)18-37-5)27(35)17-34-32-25-12-8-20(31)15-26(25)33-34/h8,12,15,19,21-24,36H,6-7,9-11,13-14,16-18H2,1-5H3/t19-,21-,22-,23-,24+,28+,29-,30+/m0/s1
InChIKeyOAQRLPSWJYAUIL-JYKBCIBPSA-N
MW513.70 g/mol
LogP5.81
Rot. Bonds8

About 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone

1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone (PubChem CID 138661268) has the molecular formula C30H44FN3O3 and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone
PubChem CID138661268
Molecular FormulaC30H44FN3O3
Molecular Weight513.70 g/mol
Exact Mass513.34
IUPAC Name1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone
SMILESCC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nc5ccc(F)cc5n4)CC[C@@H]23)[C@]1(C)COC
InChIInChI=1S/C30H44FN3O3/c1-6-28(2,36)16-19-7-9-21-22-10-11-24(29(22,3)14-13-23(21)30(19,4)18-37-5)27(35)17-34-32-25-12-8-20(31)15-26(25)33-34/h8,12,15,19,21-24,36H,6-7,9-11,13-14,16-18H2,1-5H3/t19-,21-,22-,23-,24+,28+,29-,30+/m0/s1
InChIKeyOAQRLPSWJYAUIL-JYKBCIBPSA-N
XLogP5.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone (CID 138661268) is 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone is CC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nc5ccc(F)cc5n4)CC[C@@H]23)[C@]1(C)COC.
What is the InChIKey of 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone?
The InChIKey is OAQRLPSWJYAUIL-JYKBCIBPSA-N. The full InChI is InChI=1S/C30H44FN3O3/c1-6-28(2,36)16-19-7-9-21-22-10-11-24(29(22,3)14-13-23(21)30(19,4)18-37-5)27(35)17-34-32-25-12-8-20(31)15-26(25)33-34/h8,12,15,19,21-24,36H,6-7,9-11,13-14,16-18H2,1-5H3/t19-,21-,22-,23-,24+,28+,29-,30+/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone?
1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone has a molecular weight of 513.70 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,6R,7S,9aS,9bS)-7-[(2R)-2-hydroxy-2-methylbutyl]-6-(methoxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-fluorobenzotriazol-2-yl)ethanone is sourced from PubChem (CID 138661268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).