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

C30H44ClN3O3 — CID 166749324

IUPAC1-[(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
SMILESCOCCCC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5c(Cl)cccc54)CC[C@@H]23)C1
InChIInChI=1S/C30H44ClN3O3/c1-29(36,14-4-5-16-37-3)18-20-9-10-22-21(17-20)13-15-30(2)23(22)11-12-24(30)27(35)19-34-26-8-6-7-25(31)28(26)32-33-34/h6-8,20-24,36H,4-5,9-19H2,1-3H3/t20-,21-,22-,23+,24-,29-,30+/m1/s1
InChIKeyMELRDFMRODZTMF-UTHBPWSSSA-N
MW530.15 g/mol
LogP6.47
Rot. Bonds10

About 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

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 (PubChem CID 166749324) has the molecular formula C30H44ClN3O3 and a molecular weight of 530.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID166749324
Molecular FormulaC30H44ClN3O3
Molecular Weight530.15 g/mol
Exact Mass529.31
IUPAC Name1-[(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
SMILESCOCCCC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5c(Cl)cccc54)CC[C@@H]23)C1
InChIInChI=1S/C30H44ClN3O3/c1-29(36,14-4-5-16-37-3)18-20-9-10-22-21(17-20)13-15-30(2)23(22)11-12-24(30)27(35)19-34-26-8-6-7-25(31)28(26)32-33-34/h6-8,20-24,36H,4-5,9-19H2,1-3H3/t20-,21-,22-,23+,24-,29-,30+/m1/s1
InChIKeyMELRDFMRODZTMF-UTHBPWSSSA-N
XLogP6.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.15
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone
CID 162573367
2-(6-chloro-4-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 164812019
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 166834310
2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123361143
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 146363046
2-(4,5-difluorobenzotriazol-1-yl)-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]ethanone
CID 122471683
2-(6-chloroindazol-1-yl)-1-[(3S,13S,17S)-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]ethanone
CID 144797624
2-(4,6-difluorobenzotriazol-1-yl)-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]ethanone
CID 122471686
2-(6-fluorobenzotriazol-1-yl)-1-[(3S,5R,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139403090
1-[(3R,5R,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-(5-methoxybenzotriazol-1-yl)ethanone
CID 142612895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCC[C@@](C)(O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4nnc5c(Cl)cccc54)CC[C@@H]23)C1.
What is the InChIKey of 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?
The InChIKey is MELRDFMRODZTMF-UTHBPWSSSA-N. The full InChI is InChI=1S/C30H44ClN3O3/c1-29(36,14-4-5-16-37-3)18-20-9-10-22-21(17-20)13-15-30(2)23(22)11-12-24(30)27(35)19-34-26-8-6-7-25(31)28(26)32-33-34/h6-8,20-24,36H,4-5,9-19H2,1-3H3/t20-,21-,22-,23+,24-,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.15 g/mol, XLogP of 6.47, 10 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-[(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 is sourced from PubChem (CID 166749324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).