(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

C40H60O5 — CID 127027698

IUPAC(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C40H60O5/c1-25(2)11-10-12-28-13-14-33(38(7,24-28)36(44)45)34(41)23-27(5)30-17-21-40(9)32-16-15-29(26(3)4)37(6,20-19-35(42)43)31(32)18-22-39(30,40)8/h11,13,16,27,29-31,33H,3,10,12,14-15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,29+,30-,31-,33+,37+,38-,39-,40+/m1/s1
InChIKeySKSOQWGOGVFFHE-ZOWHABROSA-N
MW620.92 g/mol
LogP9.98
Rot. Bonds12

About (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 127027698) has the molecular formula C40H60O5 and a molecular weight of 620.92 g/mol. Its IUPAC name is (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID127027698
Molecular FormulaC40H60O5
Molecular Weight620.92 g/mol
Exact Mass620.44
IUPAC Name(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C40H60O5/c1-25(2)11-10-12-28-13-14-33(38(7,24-28)36(44)45)34(41)23-27(5)30-17-21-40(9)32-16-15-29(26(3)4)37(6,20-19-35(42)43)31(32)18-22-39(30,40)8/h11,13,16,27,29-31,33H,3,10,12,14-15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,29+,30-,31-,33+,37+,38-,39-,40+/m1/s1
InChIKeySKSOQWGOGVFFHE-ZOWHABROSA-N
XLogP9.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (CID 127027698) is (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SKSOQWGOGVFFHE-ZOWHABROSA-N. The full InChI is InChI=1S/C40H60O5/c1-25(2)11-10-12-28-13-14-33(38(7,24-28)36(44)45)34(41)23-27(5)30-17-21-40(9)32-16-15-29(26(3)4)37(6,20-19-35(42)43)31(32)18-22-39(30,40)8/h11,13,16,27,29-31,33H,3,10,12,14-15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,29+,30-,31-,33+,37+,38-,39-,40+/m1/s1.
What are the key properties of (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 620.92 g/mol, XLogP of 9.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(3R)-3-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 127027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).