2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid

C24H38O6 — CID 45044733

IUPAC2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid
SMILESC[C@H](CCC(=O)O)C1CCC(C2CCC3CCCCC3(C)C2C(=O)O)C1(C)C(=O)O
InChIInChI=1S/C24H38O6/c1-14(7-12-19(25)26)17-10-11-18(24(17,3)22(29)30)16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/t14-,15?,16?,17?,18?,20?,23?,24?/m1/s1
InChIKeyYNMXEGGDGUBZKG-AZOIQFMQSA-N
MW422.56 g/mol
LogP4.91
Rot. Bonds7

About 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid

2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 45044733) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid
PubChem CID45044733
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid
SMILESC[C@H](CCC(=O)O)C1CCC(C2CCC3CCCCC3(C)C2C(=O)O)C1(C)C(=O)O
InChIInChI=1S/C24H38O6/c1-14(7-12-19(25)26)17-10-11-18(24(17,3)22(29)30)16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/t14-,15?,16?,17?,18?,20?,23?,24?/m1/s1
InChIKeyYNMXEGGDGUBZKG-AZOIQFMQSA-N
XLogP4.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid with MolForge

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Related Compounds

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-[(8R,9S,10S,12R,13R,14S,17R)-12-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]pentanoic acid
CID 154275581
(4R)-4-[(9S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126641276
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284042
(4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125029774
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-hydroxypentanamide
CID 22874801
ethane;methyl (4R)-4-(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 145213930
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
CID 144617035
(4R)-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]-N-methylpentanamide
CID 134331009
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 22817649
(4S)-4-[(5S,7R,8R,9R,10S,13R,14R,17R)-7-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]pentanoic acid
CID 7173530

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid (CID 45044733) is 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid is C[C@H](CCC(=O)O)C1CCC(C2CCC3CCCCC3(C)C2C(=O)O)C1(C)C(=O)O.
What is the InChIKey of 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is YNMXEGGDGUBZKG-AZOIQFMQSA-N. The full InChI is InChI=1S/C24H38O6/c1-14(7-12-19(25)26)17-10-11-18(24(17,3)22(29)30)16-9-8-15-6-4-5-13-23(15,2)20(16)21(27)28/h14-18,20H,4-13H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)/t14-,15?,16?,17?,18?,20?,23?,24?/m1/s1.
What are the key properties of 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid?
2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 422.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-3-[(2R)-4-carboxybutan-2-yl]-2-methylcyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 45044733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).