[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate

C18H27NO2 — CID 23267717

IUPAC[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C3CCC4=NCCC4C3CC[C@]12C
InChIInChI=1S/C18H27NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h12-15,17H,3-10H2,1-2H3/t12?,13?,14?,15-,17-,18-/m0/s1
InChIKeyOABJQQJLXNQNLE-PYDUDLIASA-N
MW289.42 g/mol
LogP3.62
Rot. Bonds1

About [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate

[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate (PubChem CID 23267717) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate.

Molecular Properties

Compound Name[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate
PubChem CID23267717
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C3CCC4=NCCC4C3CC[C@]12C
InChIInChI=1S/C18H27NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h12-15,17H,3-10H2,1-2H3/t12?,13?,14?,15-,17-,18-/m0/s1
InChIKeyOABJQQJLXNQNLE-PYDUDLIASA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate with MolForge

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Related Compounds

[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70477491
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218

Frequently Asked Questions

What is the IUPAC name of [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate?
The IUPAC name of [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate (CID 23267717) is [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate.
What is the SMILES notation for [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate?
The canonical SMILES for [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate is CC(=O)O[C@H]1CC[C@H]2C3CCC4=NCCC4C3CC[C@]12C.
What is the InChIKey of [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate?
The InChIKey is OABJQQJLXNQNLE-PYDUDLIASA-N. The full InChI is InChI=1S/C18H27NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h12-15,17H,3-10H2,1-2H3/t12?,13?,14?,15-,17-,18-/m0/s1.
What are the key properties of [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate?
[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate has a molecular weight of 289.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate is sourced from PubChem (CID 23267717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).