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

C40H58O5 — CID 127024925

IUPAC(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C40H58O5/c1-25(2)11-10-12-28-13-15-33(38(7,24-28)36(44)45)34(41)23-27(5)39(8)21-18-32-29-14-16-30(26(3)4)37(6,20-19-35(42)43)31(29)17-22-40(32,39)9/h11,13-14,16,27,30-31,33H,3,10,12,15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33+,37+,38-,39+,40-/m1/s1
InChIKeyCINIPKHKFJWAJE-YBXUAVSNSA-N
MW618.90 g/mol
LogP9.90
Rot. Bonds12

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

(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 127024925) has the molecular formula C40H58O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID127024925
Molecular FormulaC40H58O5
Molecular Weight618.90 g/mol
Exact Mass618.43
IUPAC Name(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESC=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C40H58O5/c1-25(2)11-10-12-28-13-15-33(38(7,24-28)36(44)45)34(41)23-27(5)39(8)21-18-32-29-14-16-30(26(3)4)37(6,20-19-35(42)43)31(29)17-22-40(32,39)9/h11,13-14,16,27,30-31,33H,3,10,12,15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33+,37+,38-,39+,40-/m1/s1
InChIKeyCINIPKHKFJWAJE-YBXUAVSNSA-N
XLogP9.90
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.90
LogP ≤ 59.90
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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (CID 127024925) is (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O.
What is the InChIKey of (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CINIPKHKFJWAJE-YBXUAVSNSA-N. The full InChI is InChI=1S/C40H58O5/c1-25(2)11-10-12-28-13-15-33(38(7,24-28)36(44)45)34(41)23-27(5)39(8)21-18-32-29-14-16-30(26(3)4)37(6,20-19-35(42)43)31(29)17-22-40(32,39)9/h11,13-14,16,27,30-31,33H,3,10,12,15,17-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33+,37+,38-,39+,40-/m1/s1.
What are the key properties of (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 618.90 g/mol, XLogP of 9.90, 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-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 127024925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).