[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

C40H66O37P-3 — CID 140767509

About [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (PubChem CID 140767509) has the molecular formula C40H66O37P-3 and a molecular weight of 1169.91 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• PubChem CID: 140767509
• Molecular Formula: C40H66O37P-3
• Molecular Weight: 1169.91 g/mol
• Exact Mass: 1169.30
• IUPAC Name: [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• SMILES: O=C(O)CCCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C2O)C1O
• InChI: InChI=1S/C40H69O37P/c41-4-10-17(45)26(54)33(76-37-29(57)24(52)20(48)14(73-37)8-67-60)39(69-10)66-6-12-19(47)23(51)28(56)35(71-12)65-7-13-22(50)32(31(59)36(72-13)64-3-1-2-16(43)44)75-40-34(27(55)18(46)11(5-42)70-40)77-38-30(58)25(53)21(49)15(74-38)9-68-78(61,62)63/h10-15,17-42,45-60H,1-9H2,(H,43,44)(H2,61,62,63)/p-3/t10?,11?,12?,13?,14?,15?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28?,29?,30?,31?,32+,33?,34?,35+,36-,37+,38-,39+,40-/m1/s1
• InChIKey: BNJQIYIQNPNVEX-PPZXROECSA-K
• XLogP: -15.06
• TPSA: 596.68 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.91
LogP ≤ 5	-15.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (CID 140767509) is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is O=C(O)CCCO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C2O)C1O.

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

The InChIKey is BNJQIYIQNPNVEX-PPZXROECSA-K. The full InChI is InChI=1S/C40H69O37P/c41-4-10-17(45)26(54)33(76-37-29(57)24(52)20(48)14(73-37)8-67-60)39(69-10)66-6-12-19(47)23(51)28(56)35(71-12)65-7-13-22(50)32(31(59)36(72-13)64-3-1-2-16(43)44)75-40-34(27(55)18(46)11(5-42)70-40)77-38-30(58)25(53)21(49)15(74-38)9-68-78(61,62)63/h10-15,17-42,45-60H,1-9H2,(H,43,44)(H2,61,62,63)/p-3/t10?,11?,12?,13?,14?,15?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28?,29?,30?,31?,32+,33?,34?,35+,36-,37+,38-,39+,40-/m1/s1.

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

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 1169.91 g/mol, XLogP of -15.06, 24 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2R,4S,5R)-2-(3-carboxypropoxy)-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 140767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).