(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

C26H42O3 — CID 11896409

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)O)[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C
InChIInChI=1S/C26H42O3/c1-17(2)7-6-8-18(3)20-9-10-22-23(24(28)29)21(13-16-26(20,22)5)25(4)14-11-19(27)12-15-25/h11,14,17-18,20-23H,6-10,12-13,15-16H2,1-5H3,(H,28,29)/t18-,20-,21+,22+,23+,25-,26-/m1/s1
InChIKeyYLFAUVCVKUBIFC-LGPRIFOJSA-N
MW402.62 g/mol
LogP6.52
Rot. Bonds7

About (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

(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 (PubChem CID 11896409) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11896409
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)O)[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C
InChIInChI=1S/C26H42O3/c1-17(2)7-6-8-18(3)20-9-10-22-23(24(28)29)21(13-16-26(20,22)5)25(4)14-11-19(27)12-15-25/h11,14,17-18,20-23H,6-10,12-13,15-16H2,1-5H3,(H,28,29)/t18-,20-,21+,22+,23+,25-,26-/m1/s1
InChIKeyYLFAUVCVKUBIFC-LGPRIFOJSA-N
XLogP6.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(1S,2R,11R,12S,15R,16R)-9-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,7.012,16]octadec-6-en-5-one
CID 156748541
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
methyl 7a-methyl-1-(6-methylheptan-2-yl)-5-(1-methyl-2-oxocyclohexyl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 574350
(8S,9S,10R,13R,14S,17R)-6,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163466842
(7R,8R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031320
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](C(=O)O)[C@@H]([C@]3(C)C=CC(=O)CC3)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is YLFAUVCVKUBIFC-LGPRIFOJSA-N. The full InChI is InChI=1S/C26H42O3/c1-17(2)7-6-8-18(3)20-9-10-22-23(24(28)29)21(13-16-26(20,22)5)25(4)14-11-19(27)12-15-25/h11,14,17-18,20-23H,6-10,12-13,15-16H2,1-5H3,(H,28,29)/t18-,20-,21+,22+,23+,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11896409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).