4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid

C44H66O14 — CID 163038183

About 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid

4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid (PubChem CID 163038183) has the molecular formula C44H66O14 and a molecular weight of 819.00 g/mol. Its IUPAC name is 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid
• PubChem CID: 163038183
• Molecular Formula: C44H66O14
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.45
• IUPAC Name: 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid
• SMILES: C=C1CCC2C(C)(COC(=O)C(C)C(C(=O)O)C(=O)OC)CCCC2(C)C1COC(C(=O)OCC1(C)CCCC2(C)C(CO)C(=C)CCC12)C(CC(=O)O)C(=O)OC
• InChI: InChI=1S/C44H66O14/c1-25-12-14-31-42(5,16-10-18-43(31,6)29(25)21-45)24-58-40(53)35(28(20-33(46)47)38(51)54-8)56-22-30-26(2)13-15-32-41(4,17-11-19-44(30,32)7)23-57-37(50)27(3)34(36(48)49)39(52)55-9/h27-32,34-35,45H,1-2,10-24H2,3-9H3,(H,46,47)(H,48,49)
• InChIKey: ISYAWMHNICEZSC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid (CID 163038183) is 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid is C=C1CCC2C(C)(COC(=O)C(C)C(C(=O)O)C(=O)OC)CCCC2(C)C1COC(C(=O)OCC1(C)CCCC2(C)C(CO)C(=C)CCC12)C(CC(=O)O)C(=O)OC.

What is the InChIKey of 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid?

The InChIKey is ISYAWMHNICEZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O14/c1-25-12-14-31-42(5,16-10-18-43(31,6)29(25)21-45)24-58-40(53)35(28(20-33(46)47)38(51)54-8)56-22-30-26(2)13-15-32-41(4,17-11-19-44(30,32)7)23-57-37(50)27(3)34(36(48)49)39(52)55-9/h27-32,34-35,45H,1-2,10-24H2,3-9H3,(H,46,47)(H,48,49).

What are the key properties of 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid?

4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid has a molecular weight of 819.00 g/mol, XLogP of 5.78, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(3-carboxy-4-methoxy-2-methyl-4-oxobutanoyl)oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-[[5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3-methoxycarbonyl-5-oxopentanoic acid is sourced from PubChem (CID 163038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).