(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

C27H40O6 — CID 11213342

IUPAC(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESC=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C27H40O6/c1-15(2)18-13-19(28)24-23(25(18,4)11-10-22(32)33)20(29)14-27(6)17(9-12-26(24,27)5)16(3)7-8-21(30)31/h16-19,28H,1,7-14H2,2-6H3,(H,30,31)(H,32,33)/t16-,17-,18+,19+,25+,26+,27-/m1/s1
InChIKeyYXVYBSGFMJBSQD-YDTNFRICSA-N
MW460.61 g/mol
LogP5.01
Rot. Bonds8

About (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid

(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (PubChem CID 11213342) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
PubChem CID11213342
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid
SMILESC=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C27H40O6/c1-15(2)18-13-19(28)24-23(25(18,4)11-10-22(32)33)20(29)14-27(6)17(9-12-26(24,27)5)16(3)7-8-21(30)31/h16-19,28H,1,7-14H2,2-6H3,(H,30,31)(H,32,33)/t16-,17-,18+,19+,25+,26+,27-/m1/s1
InChIKeyYXVYBSGFMJBSQD-YDTNFRICSA-N
XLogP5.01
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid (CID 11213342) is (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
The InChIKey is YXVYBSGFMJBSQD-YDTNFRICSA-N. The full InChI is InChI=1S/C27H40O6/c1-15(2)18-13-19(28)24-23(25(18,4)11-10-22(32)33)20(29)14-27(6)17(9-12-26(24,27)5)16(3)7-8-21(30)31/h16-19,28H,1,7-14H2,2-6H3,(H,30,31)(H,32,33)/t16-,17-,18+,19+,25+,26+,27-/m1/s1.
What are the key properties of (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid?
(4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid has a molecular weight of 460.61 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,3aR,6S,7S,9S,9bR)-6-(2-carboxyethyl)-9-hydroxy-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoic acid is sourced from PubChem (CID 11213342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).