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

C28H41N3O2 — CID 146363044

IUPAC1-[(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
SMILESCCCC(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5ccccc54)CC[C@@H]23)C1
InChIInChI=1S/C28H41N3O2/c1-4-14-27(2,33)17-19-9-10-21-20(16-19)13-15-28(3)22(21)11-12-23(28)26(32)18-31-25-8-6-5-7-24(25)29-30-31/h5-8,19-23,33H,4,9-18H2,1-3H3/t19-,20-,21-,22+,23-,27?,28+/m1/s1
InChIKeyDOXNMCJGEJJIKI-DCPDMRMGSA-N
MW451.66 g/mol
LogP5.80
Rot. Bonds7

About 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

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 (PubChem CID 146363044) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID146363044
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name1-[(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
SMILESCCCC(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5ccccc54)CC[C@@H]23)C1
InChIInChI=1S/C28H41N3O2/c1-4-14-27(2,33)17-19-9-10-21-20(16-19)13-15-28(3)22(21)11-12-23(28)26(32)18-31-25-8-6-5-7-24(25)29-30-31/h5-8,19-23,33H,4,9-18H2,1-3H3/t19-,20-,21-,22+,23-,27?,28+/m1/s1
InChIKeyDOXNMCJGEJJIKI-DCPDMRMGSA-N
XLogP5.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5ccccc54)CC[C@@H]23)C1.
What is the InChIKey of 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?
The InChIKey is DOXNMCJGEJJIKI-DCPDMRMGSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-4-14-27(2,33)17-19-9-10-21-20(16-19)13-15-28(3)22(21)11-12-23(28)26(32)18-31-25-8-6-5-7-24(25)29-30-31/h5-8,19-23,33H,4,9-18H2,1-3H3/t19-,20-,21-,22+,23-,27?,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).