(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid

C27H42O6 — CID 102577415

IUPAC(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid
SMILESC[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C(=O)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CC(=O)O)CC[C@]12C
InChIInChI=1S/C27H42O6/c1-16(6-5-7-17(2)25(32)33)20-8-9-21-24(31)22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(29)30/h16-18,20-22H,5-15H2,1-4H3,(H,29,30)(H,32,33)/t16-,17+,18-,20-,21+,22+,26+,27-/m1/s1
InChIKeyJJFJDVBOPYLJCZ-GZOCMLHXSA-N
MW462.63 g/mol
LogP5.38
Rot. Bonds9

About (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid

(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid (PubChem CID 102577415) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid
PubChem CID102577415
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid
SMILESC[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C(=O)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CC(=O)O)CC[C@]12C
InChIInChI=1S/C27H42O6/c1-16(6-5-7-17(2)25(32)33)20-8-9-21-24(31)22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(29)30/h16-18,20-22H,5-15H2,1-4H3,(H,29,30)(H,32,33)/t16-,17+,18-,20-,21+,22+,26+,27-/m1/s1
InChIKeyJJFJDVBOPYLJCZ-GZOCMLHXSA-N
XLogP5.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;(10S,13R,17R)-17-[(6S)-7-hydroxy-6-methyloct-7-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159025114
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 24900484
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(2S,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 171119016
6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid
CID 71338677
(5R)-5-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid;ethene
CID 70581352
(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 21252267
(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 122449132
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid?
The IUPAC name of (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid (CID 102577415) is (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid.
What is the SMILES notation for (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid?
The canonical SMILES for (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid is C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C(=O)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CC(=O)O)CC[C@]12C.
What is the InChIKey of (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid?
The InChIKey is JJFJDVBOPYLJCZ-GZOCMLHXSA-N. The full InChI is InChI=1S/C27H42O6/c1-16(6-5-7-17(2)25(32)33)20-8-9-21-24(31)22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(29)30/h16-18,20-22H,5-15H2,1-4H3,(H,29,30)(H,32,33)/t16-,17+,18-,20-,21+,22+,26+,27-/m1/s1.
What are the key properties of (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid?
(2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid has a molecular weight of 462.63 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(1R,3aR,5R,7aR)-5-[(1S,2R)-2-(carboxymethyl)-1-methyl-4-oxocyclohexyl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptanoic acid is sourced from PubChem (CID 102577415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).