methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate

C37H41NO12 — CID 124875690

About methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate

methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 124875690) has the molecular formula C37H41NO12 and a molecular weight of 691.73 g/mol. Its IUPAC name is methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate
• PubChem CID: 124875690
• Molecular Formula: C37H41NO12
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.26
• IUPAC Name: methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(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/C37H41NO12/c1-43-28-12-20(8-9-26(28)39)25(18-33(41)48-6)36-35(42)27(40)16-23(50-36)19-38-11-10-21-13-29(44-2)30(45-3)17-24(21)34(38)22-14-31(46-4)37(49-7)32(15-22)47-5/h8-9,12-17,25,34,39,42H,10-11,18-19H2,1-7H3/t25-,34+/m0/s1
• InChIKey: CROZBFXIENOIOF-WNSROMTISA-N
• XLogP: 4.95
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate?

The IUPAC name of methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 124875690) is methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate.

What is the SMILES notation for methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate?

The canonical SMILES for methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(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-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoate?

The InChIKey is CROZBFXIENOIOF-WNSROMTISA-N. The full InChI is InChI=1S/C37H41NO12/c1-43-28-12-20(8-9-26(28)39)25(18-33(41)48-6)36-35(42)27(40)16-23(50-36)19-38-11-10-21-13-29(44-2)30(45-3)17-24(21)34(38)22-14-31(46-4)37(49-7)32(15-22)47-5/h8-9,12-17,25,34,39,42H,10-11,18-19H2,1-7H3/t25-,34+/m0/s1.

What are the key properties of methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate?

methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 691.73 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-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]-3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 124875690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).