2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

C31H48O6 — CID 16736865

IUPAC2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H](C(CCC(=C)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,24+,26-,29-,30+,31-/m0/s1
InChIKeyZUQVIKQNZXSXML-OHUXFVNZSA-N
MW516.72 g/mol
LogP6.14
Rot. Bonds10

About 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (PubChem CID 16736865) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

Compound Name2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
PubChem CID16736865
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H](C(CCC(=C)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,24+,26-,29-,30+,31-/m0/s1
InChIKeyZUQVIKQNZXSXML-OHUXFVNZSA-N
XLogP6.14
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The IUPAC name of 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (CID 16736865) is 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.
What is the SMILES notation for 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The canonical SMILES for 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H](C(CCC(=C)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The InChIKey is ZUQVIKQNZXSXML-OHUXFVNZSA-N. The full InChI is InChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,24+,26-,29-,30+,31-/m0/s1.
What are the key properties of 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid has a molecular weight of 516.72 g/mol, XLogP of 6.14, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 16736865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).