(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

C27H44O4 — CID 169437208

IUPAC(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C(C(=O)O)[C@](C)(CCC(=O)O)C3CC[C@@]21C
InChIInChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h10,17-22H,6-9,11-16H2,1-5H3,(H,28,29)(H,30,31)/t18-,19?,20?,21?,22?,26-,27-/m1/s1
InChIKeyQJUQBYMZJRWYDP-AOQTZIGRSA-N
MW432.65 g/mol
LogP6.79
Rot. Bonds9

About (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid (PubChem CID 169437208) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid.

Molecular Properties

Compound Name(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
PubChem CID169437208
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C(C(=O)O)[C@](C)(CCC(=O)O)C3CC[C@@]21C
InChIInChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h10,17-22H,6-9,11-16H2,1-5H3,(H,28,29)(H,30,31)/t18-,19?,20?,21?,22?,26-,27-/m1/s1
InChIKeyQJUQBYMZJRWYDP-AOQTZIGRSA-N
XLogP6.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid with MolForge

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Related Compounds

3-[(3S,3aS,5aR,6R,8S,9aS,9bR)-8-bromo-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 125030959
3-[(3S,3aR,5aR,6S,8S,9aR,9bS)-8-bromo-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93016338
3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 91266956
butanedioic acid;bis((3S,8S,9S,10R,13R,14S,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-ol)
CID 25152414
tris(butanedioic acid);(3S,8S,9S,10R,13R,14S,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-ol
CID 175963738
3-[(8S,9S,10R,13R,14S,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]propanoic acid
CID 102247368
5-[(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]pentanoic acid
CID 54000943
3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
CID 125036192
5-[[(3S,8S,9S,10R,13R,14S,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]oxy]pentanoic acid
CID 175030760
3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-1-yl]propanoic acid
CID 90984288
(3S,8S,9S,10R,13R,14S,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-ol;pentanoic acid
CID 66609565
(3aR,6R)-6,7-diethyl-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145361419

Frequently Asked Questions

What is the IUPAC name of (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?
The IUPAC name of (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid (CID 169437208) is (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid.
What is the SMILES notation for (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?
The canonical SMILES for (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid is CC(C)CCC[C@@H](C)C1CCC2C3CC=C(C(=O)O)[C@](C)(CCC(=O)O)C3CC[C@@]21C.
What is the InChIKey of (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?
The InChIKey is QJUQBYMZJRWYDP-AOQTZIGRSA-N. The full InChI is InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h10,17-22H,6-9,11-16H2,1-5H3,(H,28,29)(H,30,31)/t18-,19?,20?,21?,22?,26-,27-/m1/s1.
What are the key properties of (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid has a molecular weight of 432.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid is sourced from PubChem (CID 169437208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).