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

C31H44O6 — CID 101390710

IUPAC(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
SMILESC=C(C(=O)C[C@](C)(O)[C@H]1CC[C@@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C(=O)O
InChIInChI=1S/C31H44O6/c1-18(2)21-9-10-23-22(28(21,5)14-13-26(33)34)11-15-30(7)25(12-16-29(23,30)6)31(8,37)17-24(32)19(3)20(4)27(35)36/h10-11,20-21,25,37H,1,3,9,12-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,25+,28+,29+,30-,31+/m1/s1
InChIKeyGJTWWQXLOACZKG-IPRTXARPSA-N
MW512.69 g/mol
LogP6.12
Rot. Bonds10

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

(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid (PubChem CID 101390710) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid.

Molecular Properties

Compound Name(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
PubChem CID101390710
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
SMILESC=C(C(=O)C[C@](C)(O)[C@H]1CC[C@@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C(=O)O
InChIInChI=1S/C31H44O6/c1-18(2)21-9-10-23-22(28(21,5)14-13-26(33)34)11-15-30(7)25(12-16-29(23,30)6)31(8,37)17-24(32)19(3)20(4)27(35)36/h10-11,20-21,25,37H,1,3,9,12-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,25+,28+,29+,30-,31+/m1/s1
InChIKeyGJTWWQXLOACZKG-IPRTXARPSA-N
XLogP6.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid
CID 146682737
(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid
CID 146682735
(2S,6S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid
CID 162866362
6,7-dihydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
CID 75068670
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
CID 51042622
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
(E)-6-[6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 6392422
(E,6R)-6-[(3S,3aR,6R,7R,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 92961390
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11259251
2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methyl-5-methylideneheptanoic acid
CID 85123395
(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 56842629
6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
CID 129316535

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid?
The IUPAC name of (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid (CID 101390710) is (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid.
What is the SMILES notation for (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid?
The canonical SMILES for (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid is C=C(C(=O)C[C@](C)(O)[C@H]1CC[C@@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C(=O)O.
What is the InChIKey of (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid?
The InChIKey is GJTWWQXLOACZKG-IPRTXARPSA-N. The full InChI is InChI=1S/C31H44O6/c1-18(2)21-9-10-23-22(28(21,5)14-13-26(33)34)11-15-30(7)25(12-16-29(23,30)6)31(8,37)17-24(32)19(3)20(4)27(35)36/h10-11,20-21,25,37H,1,3,9,12-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,25+,28+,29+,30-,31+/m1/s1.
What are the key properties of (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid?
(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid has a molecular weight of 512.69 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid is sourced from PubChem (CID 101390710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).