2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

C27H44O3 — CID 10549852

IUPAC2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19?,20-,21+,22-,23-,26+,27+/m0/s1
InChIKeyMVTQQYLVQMUYMS-ZBTHYACCSA-N
MW416.65 g/mol
LogP6.91
Rot. Bonds8

About 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 10549852) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
PubChem CID10549852
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19?,20-,21+,22-,23-,26+,27+/m0/s1
InChIKeyMVTQQYLVQMUYMS-ZBTHYACCSA-N
XLogP6.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid with MolForge

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Related Compounds

(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 163080418
2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-(1-methyl-2-oxocyclohex-3-en-1-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
CID 143014807
2-[(1S,7aR)-7a-methyl-1-(5-methylhexyl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde
CID 143014812
2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 22843000
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 54267291
(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
CID 11896409
2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid
CID 57277790
3-[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 125031055
(1S,2R,5R,6R,9S,10R,12S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid
CID 98080945
5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid
CID 10765299

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 10549852) is 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C.
What is the InChIKey of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The InChIKey is MVTQQYLVQMUYMS-ZBTHYACCSA-N. The full InChI is InChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19?,20-,21+,22-,23-,26+,27+/m0/s1.
What are the key properties of 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 416.65 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 10549852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).