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

C24H40N4O2 — CID 166762927

IUPAC1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone
SMILESC[C@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cnnn4)CC[C@@H]23)[C@@]1(C)CCC(C)(C)O
InChIInChI=1S/C24H40N4O2/c1-16-6-7-17-18-8-9-20(21(29)14-28-15-25-26-27-28)24(18,5)11-10-19(17)23(16,4)13-12-22(2,3)30/h15-20,30H,6-14H2,1-5H3/t16-,17-,18-,19-,20+,23-,24-/m0/s1
InChIKeyAQFOHOAFOJVPBN-DPJIWMIASA-N
MW416.61 g/mol
LogP4.29
Rot. Bonds6

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

1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 166762927) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID166762927
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone
SMILESC[C@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cnnn4)CC[C@@H]23)[C@@]1(C)CCC(C)(C)O
InChIInChI=1S/C24H40N4O2/c1-16-6-7-17-18-8-9-20(21(29)14-28-15-25-26-27-28)24(18,5)11-10-19(17)23(16,4)13-12-22(2,3)30/h15-20,30H,6-14H2,1-5H3/t16-,17-,18-,19-,20+,23-,24-/m0/s1
InChIKeyAQFOHOAFOJVPBN-DPJIWMIASA-N
XLogP4.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(3-hydroxypropyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-pyrazol-1-ylethanone
CID 146206568
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carboxylic acid
CID 145065269
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
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-(triazol-1-yl)ethanone
CID 146547741
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 69464289
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carbonitrile
CID 134179554
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
1-[(3S,5R,8S,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]-2-(tetrazol-2-yl)ethanone
CID 139403470
1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442431
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
1-[2-[(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]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone (CID 166762927) is 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone is C[C@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4cnnn4)CC[C@@H]23)[C@@]1(C)CCC(C)(C)O.
What is the InChIKey of 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is AQFOHOAFOJVPBN-DPJIWMIASA-N. The full InChI is InChI=1S/C24H40N4O2/c1-16-6-7-17-18-8-9-20(21(29)14-28-15-25-26-27-28)24(18,5)11-10-19(17)23(16,4)13-12-22(2,3)30/h15-20,30H,6-14H2,1-5H3/t16-,17-,18-,19-,20+,23-,24-/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone?
1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 416.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(3-hydroxy-3-methylbutyl)-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 166762927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).