[(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

C39H65NO38P2-4 — CID 158058455

About [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

[(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (PubChem CID 158058455) has the molecular formula C39H65NO38P2-4 and a molecular weight of 1217.87 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• PubChem CID: 158058455
• Molecular Formula: C39H65NO38P2-4
• Molecular Weight: 1217.87 g/mol
• Exact Mass: 1217.27
• IUPAC Name: [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• SMILES: CC=NOCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O[C@H]3OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)C(O)[C@H]2O)C1O
• InChI: InChI=1S/C39H69NO38P2/c1-2-40-67-9-66-35-30(57)31(76-39-33(26(53)17(44)11(4-42)71-39)78-37-29(56)24(51)20(47)15(75-37)8-69-80(61,62)63)21(48)13(73-35)6-64-34-27(54)22(49)18(45)12(72-34)5-65-38-32(25(52)16(43)10(3-41)70-38)77-36-28(55)23(50)19(46)14(74-36)7-68-79(58,59)60/h2,10-39,41-57H,3-9H2,1H3,(H2,58,59,60)(H2,61,62,63)/p-4/t10?,11?,12?,13?,14?,15?,16-,17-,18-,19-,20-,21-,22?,23+,24?,25?,26?,27-,28?,29-,30?,31+,32-,33-,34+,35-,36-,37-,38+,39-/m1/s1
• InChIKey: FKIWUBRYTHWCBE-IADKAKRESA-J
• XLogP: -15.39
• TPSA: 621.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.87
LogP ≤ 5	-15.39
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The IUPAC name of [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (CID 158058455) is [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.

What is the SMILES notation for [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The canonical SMILES for [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is CC=NOCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O[C@H]3OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)C(O)[C@H]2O)C1O.

What is the InChIKey of [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The InChIKey is FKIWUBRYTHWCBE-IADKAKRESA-J. The full InChI is InChI=1S/C39H69NO38P2/c1-2-40-67-9-66-35-30(57)31(76-39-33(26(53)17(44)11(4-42)71-39)78-37-29(56)24(51)20(47)15(75-37)8-69-80(61,62)63)21(48)13(73-35)6-64-34-27(54)22(49)18(45)12(72-34)5-65-38-32(25(52)16(43)10(3-41)70-38)77-36-28(55)23(50)19(46)14(74-36)7-68-79(58,59)60/h2,10-39,41-57H,3-9H2,1H3,(H2,58,59,60)(H2,61,62,63)/p-4/t10?,11?,12?,13?,14?,15?,16-,17-,18-,19-,20-,21-,22?,23+,24?,25?,26?,27-,28?,29-,30?,31+,32-,33-,34+,35-,36-,37-,38+,39-/m1/s1.

What are the key properties of [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

[(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 1217.87 g/mol, XLogP of -15.39, 24 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2S,3R,5S)-2-[[(3S,5R,6S)-6-[[(3R,4S,6S)-4-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(ethylideneamino)oxymethoxy]-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 158058455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).