1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate

C26H43NO3S — CID 22870629

IUPAC1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate
SMILESCC(C)SCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO3S/c1-16(2)31-15-24(29)30-17(3)19-8-9-20-18-7-10-22-26(5,14-12-23(28)27(22)6)21(18)11-13-25(19,20)4/h16-22H,7-15H2,1-6H3/t17?,18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKeyBPGSVJPNNDOXLM-UVWHGAFSSA-N
MW449.70 g/mol
LogP5.54
Rot. Bonds5

About 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate (PubChem CID 22870629) has the molecular formula C26H43NO3S and a molecular weight of 449.70 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate.

Molecular Properties

Compound Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate
PubChem CID22870629
Molecular FormulaC26H43NO3S
Molecular Weight449.70 g/mol
Exact Mass449.30
IUPAC Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate
SMILESCC(C)SCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO3S/c1-16(2)31-15-24(29)30-17(3)19-8-9-20-18-7-10-22-26(5,14-12-23(28)27(22)6)21(18)11-13-25(19,20)4/h16-22H,7-15H2,1-6H3/t17?,18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKeyBPGSVJPNNDOXLM-UVWHGAFSSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate with MolForge

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Related Compounds

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl tridecanoate
CID 22870641
1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate
CID 70181057
2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
CID 22862564
1-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-3-methylurea
CID 22871968
(3R)-3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]butanenitrile
CID 18660529
4-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethoxy]-4-oxobutanoic acid
CID 22879848
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22879788
methyl 2-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(octanoylamino)acetate
CID 67614391
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862509
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
N-[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 22873590

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate?
The IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate (CID 22870629) is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate.
What is the SMILES notation for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate?
The canonical SMILES for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate is CC(C)SCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate?
The InChIKey is BPGSVJPNNDOXLM-UVWHGAFSSA-N. The full InChI is InChI=1S/C26H43NO3S/c1-16(2)31-15-24(29)30-17(3)19-8-9-20-18-7-10-22-26(5,14-12-23(28)27(22)6)21(18)11-13-25(19,20)4/h16-22H,7-15H2,1-6H3/t17?,18-,19+,20-,21-,22+,25+,26+/m0/s1.
What are the key properties of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate?
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate has a molecular weight of 449.70 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 2-propan-2-ylsulfanylacetate is sourced from PubChem (CID 22870629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).