(1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

C40H58O5 — CID 127028678

About (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 127028678) has the molecular formula C40H58O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 127028678
• Molecular Formula: C40H58O5
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.43
• IUPAC Name: (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@H]4CC(CCC=C(C)C)=CC[C@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
• InChI: InChI=1S/C40H58O5/c1-25(2)11-10-12-28-15-19-38(7,36(44)45)33(24-28)34(41)23-27(5)39(8)21-17-32-29-13-14-30(26(3)4)37(6,20-18-35(42)43)31(29)16-22-40(32,39)9/h11,13-15,27,30-31,33H,3,10,12,16-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33-,37+,38+,39+,40-/m1/s1
• InChIKey: ARVRKAPMVNCXMR-DUCUZFGFSA-N
• XLogP: 9.90
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (CID 127028678) is (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,6S)-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-4-(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(CCC=C(C)C)=CC[C@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O.

What is the InChIKey of (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is ARVRKAPMVNCXMR-DUCUZFGFSA-N. The full InChI is InChI=1S/C40H58O5/c1-25(2)11-10-12-28-15-19-38(7,36(44)45)33(24-28)34(41)23-27(5)39(8)21-17-32-29-13-14-30(26(3)4)37(6,20-18-35(42)43)31(29)16-22-40(32,39)9/h11,13-15,27,30-31,33H,3,10,12,16-24H2,1-2,4-9H3,(H,42,43)(H,44,45)/t27-,30+,31-,33-,37+,38+,39+,40-/m1/s1.

What are the key properties of (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

(1S,6S)-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-4-(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 (1S,6S)-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-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 127028678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).