methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

C40H45NO14 — CID 124880071

About methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (PubChem CID 124880071) has the molecular formula C40H45NO14 and a molecular weight of 763.79 g/mol. Its IUPAC name is methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
• PubChem CID: 124880071
• Molecular Formula: C40H45NO14
• Molecular Weight: 763.79 g/mol
• Exact Mass: 763.28
• IUPAC Name: methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
• SMILES: COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O
• InChI: InChI=1S/C40H45NO14/c1-21(42)54-40-33(50-6)13-23(14-34(40)51-7)27(19-35(44)52-8)38-37(45)28(43)17-25(55-38)20-41-11-10-22-12-29(46-2)30(47-3)18-26(22)36(41)24-15-31(48-4)39(53-9)32(16-24)49-5/h12-18,27,36,45H,10-11,19-20H2,1-9H3/t27-,36+/m0/s1
• InChIKey: ZAPICERQPURZKN-HGGZLQRRSA-N
• XLogP: 5.17
• TPSA: 170.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?

The IUPAC name of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (CID 124880071) is methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?

The canonical SMILES for methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O.

What is the InChIKey of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?

The InChIKey is ZAPICERQPURZKN-HGGZLQRRSA-N. The full InChI is InChI=1S/C40H45NO14/c1-21(42)54-40-33(50-6)13-23(14-34(40)51-7)27(19-35(44)52-8)38-37(45)28(43)17-25(55-38)20-41-11-10-22-12-29(46-2)30(47-3)18-26(22)36(41)24-15-31(48-4)39(53-9)32(16-24)49-5/h12-18,27,36,45H,10-11,19-20H2,1-9H3/t27-,36+/m0/s1.

What are the key properties of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?

methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate has a molecular weight of 763.79 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 124880071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).