(2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol

C39H45NO9 — CID 162831246

About (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol

(2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162831246) has the molecular formula C39H45NO9 and a molecular weight of 671.79 g/mol. Its IUPAC name is (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

• Compound Name: (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
• PubChem CID: 162831246
• Molecular Formula: C39H45NO9
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.31
• IUPAC Name: (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
• SMILES: CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@@H](CCCOC)O2
• InChI: InChI=1S/C39H45NO9/c1-40-20-25-17-35-30(19-34(25)47-4)38(44)36(33(49-35)9-6-12-45-2)32-21-48-39-24(16-28(46-3)18-31(39)37(32)43)13-23-15-27(42)10-11-29(23)22-7-5-8-26(41)14-22/h5,7-8,10-11,14-19,32-33,36-38,40-44H,6,9,12-13,20-21H2,1-4H3/t32-,33-,36-,37-,38+/m1/s1
• InChIKey: MZORSKCJSNQVRN-BUUIHBBASA-N
• XLogP: 5.67
• TPSA: 139.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?

The IUPAC name of (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol (CID 162831246) is (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol.

What is the SMILES notation for (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?

The canonical SMILES for (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol is CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cc(O)ccc4-c4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@@H](CCCOC)O2.

What is the InChIKey of (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?

The InChIKey is MZORSKCJSNQVRN-BUUIHBBASA-N. The full InChI is InChI=1S/C39H45NO9/c1-40-20-25-17-35-30(19-34(25)47-4)38(44)36(33(49-35)9-6-12-45-2)32-21-48-39-24(16-28(46-3)18-31(39)37(32)43)13-23-15-27(42)10-11-29(23)22-7-5-8-26(41)14-22/h5,7-8,10-11,14-19,32-33,36-38,40-44H,6,9,12-13,20-21H2,1-4H3/t32-,33-,36-,37-,38+/m1/s1.

What are the key properties of (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?

(2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 671.79 g/mol, XLogP of 5.67, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162831246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).