(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C24H35O6-3 — CID 11869049

IUPAC(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESC[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@@]21C
InChIInChI=1S/C24H38O6/c1-14(7-10-19(25)26)15-8-9-16-20(22(29)30)17(11-13-24(15,16)3)23(2)12-5-4-6-18(23)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/p-3/t14-,15+,16+,17-,18-,20+,23+,24+/m0/s1
InChIKeyBWPVHESSENIYDR-CDXCUEADSA-K
MW419.54 g/mol
LogP0.91
Rot. Bonds7

About (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 11869049) has the molecular formula C24H35O6-3 and a molecular weight of 419.54 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Name(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID11869049
Molecular FormulaC24H35O6-3
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESC[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@@]21C
InChIInChI=1S/C24H38O6/c1-14(7-10-19(25)26)15-8-9-16-20(22(29)30)17(11-13-24(15,16)3)23(2)12-5-4-6-18(23)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/p-3/t14-,15+,16+,17-,18-,20+,23+,24+/m0/s1
InChIKeyBWPVHESSENIYDR-CDXCUEADSA-K
XLogP0.91
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Related Compounds

(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11869015
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849047
sodium 4-[(10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146156312
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 20849034
sodium (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 53391078
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11865481
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11876176
(4S)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888325
sodium 4-[(3R,5S,7R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 23679096
trisodium;tris((4R)-4-[(3S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate)
CID 173325210
tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate);iron(3+)
CID 22943229

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 11869049) is (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]([C@@]3(C)CCCC[C@H]3C(=O)[O-])CC[C@@]21C.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is BWPVHESSENIYDR-CDXCUEADSA-K. The full InChI is InChI=1S/C24H38O6/c1-14(7-10-19(25)26)15-8-9-16-20(22(29)30)17(11-13-24(15,16)3)23(2)12-5-4-6-18(23)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/p-3/t14-,15+,16+,17-,18-,20+,23+,24+/m0/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 11869049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).