(2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol

C43H47NO10 — CID 162836445

About (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol

(2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol (PubChem CID 162836445) has the molecular formula C43H47NO10 and a molecular weight of 737.85 g/mol. Its IUPAC name is (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

Molecular Properties

• Compound Name: (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• PubChem CID: 162836445
• Molecular Formula: C43H47NO10
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.32
• IUPAC Name: (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• SMILES: CNCO[C@H]1c2cc(OC)c3cc(O)ccc3c2O[C@H](CCCOC)[C@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC)cc2[C@H]1O
• InChI: InChI=1S/C43H47NO10/c1-44-23-53-43-35-21-38(51-4)33-19-29(47)11-13-32(33)42(35)54-37(9-6-14-49-2)39(43)36-22-52-41-26(18-30(50-3)20-34(41)40(36)48)15-25-17-28(46)10-12-31(25)24-7-5-8-27(45)16-24/h5,7-8,10-13,16-21,36-37,39-40,43-48H,6,9,14-15,22-23H2,1-4H3/t36-,37-,39-,40-,43+/m1/s1
• InChIKey: NZMVJUOFPXZKIN-GAGGGBCASA-N
• XLogP: 7.01
• TPSA: 148.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The IUPAC name of (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol (CID 162836445) is (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

What is the SMILES notation for (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The canonical SMILES for (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol is CNCO[C@H]1c2cc(OC)c3cc(O)ccc3c2O[C@H](CCCOC)[C@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC)cc2[C@H]1O.

What is the InChIKey of (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The InChIKey is NZMVJUOFPXZKIN-GAGGGBCASA-N. The full InChI is InChI=1S/C43H47NO10/c1-44-23-53-43-35-21-38(51-4)33-19-29(47)11-13-32(33)42(35)54-37(9-6-14-49-2)39(43)36-22-52-41-26(18-30(50-3)20-34(41)40(36)48)15-25-17-28(46)10-12-31(25)24-7-5-8-27(45)16-24/h5,7-8,10-13,16-21,36-37,39-40,43-48H,6,9,14-15,22-23H2,1-4H3/t36-,37-,39-,40-,43+/m1/s1.

What are the key properties of (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

(2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol has a molecular weight of 737.85 g/mol, XLogP of 7.01, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,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)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol is sourced from PubChem (CID 162836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).