[(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate

C34H40NO17P — CID 134816769

About [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate

[(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate (PubChem CID 134816769) has the molecular formula C34H40NO17P and a molecular weight of 765.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate
• PubChem CID: 134816769
• Molecular Formula: C34H40NO17P
• Molecular Weight: 765.66 g/mol
• Exact Mass: 765.20
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate
• SMILES: CCN[C@H]1[C@@H](OC)O[C@H](COP(=O)(O)OC[C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2c2ccc(O)c(OC)c2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C34H40NO17P/c1-4-35-27-30(41)28(39)24(52-34(27)46-3)13-47-53(43,44)48-14-25-32(15-5-7-18(37)21(9-15)45-2)50-22-10-16(6-8-20(22)49-25)33-31(42)29(40)26-19(38)11-17(36)12-23(26)51-33/h5-12,24-25,27-28,30-39,41-42H,4,13-14H2,1-3H3,(H,43,44)/t24-,25+,27-,28-,30-,31+,32+,33-,34+/m1/s1
• InChIKey: CUDGVSGAKXLNLC-SHEVYEIXSA-N
• XLogP: 1.58
• TPSA: 261.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.66
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate (CID 134816769) is [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate is CCN[C@H]1[C@@H](OC)O[C@H](COP(=O)(O)OC[C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2c2ccc(O)c(OC)c2)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate?

The InChIKey is CUDGVSGAKXLNLC-SHEVYEIXSA-N. The full InChI is InChI=1S/C34H40NO17P/c1-4-35-27-30(41)28(39)24(52-34(27)46-3)13-47-53(43,44)48-14-25-32(15-5-7-18(37)21(9-15)45-2)50-22-10-16(6-8-20(22)49-25)33-31(42)29(40)26-19(38)11-17(36)12-23(26)51-33/h5-12,24-25,27-28,30-39,41-42H,4,13-14H2,1-3H3,(H,43,44)/t24-,25+,27-,28-,30-,31+,32+,33-,34+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate?

[(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate has a molecular weight of 765.66 g/mol, XLogP of 1.58, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-(ethylamino)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 134816769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).