2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

C24H34O7 — CID 51693650

IUPAC2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILESCC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C24H34O7/c1-12(25)19-15(26)10-22(4)16-8-7-13(21(2,3)20(30)31)14(9-18(28)29)24(16,6)17(27)11-23(19,22)5/h7,14-16,19,26H,8-11H2,1-6H3,(H,28,29)(H,30,31)/t14-,15+,16+,19+,22-,23+,24-/m0/s1
InChIKeyKGTIDUVXRNQQQX-DWJDACHOSA-N
MW434.53 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (PubChem CID 51693650) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
PubChem CID51693650
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILESCC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C24H34O7/c1-12(25)19-15(26)10-22(4)16-8-7-13(21(2,3)20(30)31)14(9-18(28)29)24(16,6)17(27)11-23(19,22)5/h7,14-16,19,26H,8-11H2,1-6H3,(H,28,29)(H,30,31)/t14-,15+,16+,19+,22-,23+,24-/m0/s1
InChIKeyKGTIDUVXRNQQQX-DWJDACHOSA-N
XLogP3.10
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (CID 51693650) is 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is CC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
The InChIKey is KGTIDUVXRNQQQX-DWJDACHOSA-N. The full InChI is InChI=1S/C24H34O7/c1-12(25)19-15(26)10-22(4)16-8-7-13(21(2,3)20(30)31)14(9-18(28)29)24(16,6)17(27)11-23(19,22)5/h7,14-16,19,26H,8-11H2,1-6H3,(H,28,29)(H,30,31)/t14-,15+,16+,19+,22-,23+,24-/m0/s1.
What are the key properties of 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?
2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid has a molecular weight of 434.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,3aR,5aR,6S,9aR,9bS)-3-acetyl-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 51693650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).