(Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol

C45H78O31 — CID 163463351

About (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol

(Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol (PubChem CID 163463351) has the molecular formula C45H78O31 and a molecular weight of 1115.09 g/mol. Its IUPAC name is (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol.

Molecular Properties

• Compound Name: (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol
• PubChem CID: 163463351
• Molecular Formula: C45H78O31
• Molecular Weight: 1115.09 g/mol
• Exact Mass: 1114.45
• IUPAC Name: (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol
• SMILES: CC1C(O[C@@H]2OC(C)[C@@H](O)C(O)CC2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)C(CO)O[C@H]1O/C(=C(\O)[C@@H](O)O[C@@H]1C(CO)O[C@@H](O)C(C)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O)[C@@H](O)CCO
• InChI: InChI=1S/C45H78O31/c1-12-33(73-43-30(60)27(57)24(54)15(4)66-43)36(21(10-48)68-39(12)63)71-40(64)32(62)35(17(50)6-7-46)74-41-13(2)34(72-42-19(52)8-18(51)23(53)14(3)65-42)37(22(11-49)70-41)75-45-38(29(59)26(56)20(9-47)69-45)76-44-31(61)28(58)25(55)16(5)67-44/h12-31,33-34,36-64H,6-11H2,1-5H3/b35-32-/t12?,13?,14?,15?,16?,17-,18?,19?,20?,21?,22?,23+,24+,25+,26-,27?,28?,29?,30?,31?,33?,34?,36+,37+,38?,39+,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: BQMPLRKQYXQNSV-LJPWTOQZSA-N
• XLogP: -9.23
• TPSA: 495.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.09
LogP ≤ 5	-9.23
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The IUPAC name of (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol (CID 163463351) is (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol.

What is the SMILES notation for (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The canonical SMILES for (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol is CC1C(O[C@@H]2OC(C)[C@@H](O)C(O)CC2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)C(CO)O[C@H]1O/C(=C(\O)[C@@H](O)O[C@@H]1C(CO)O[C@@H](O)C(C)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O)[C@@H](O)CCO.

What is the InChIKey of (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol?

The InChIKey is BQMPLRKQYXQNSV-LJPWTOQZSA-N. The full InChI is InChI=1S/C45H78O31/c1-12-33(73-43-30(60)27(57)24(54)15(4)66-43)36(21(10-48)68-39(12)63)71-40(64)32(62)35(17(50)6-7-46)74-41-13(2)34(72-42-19(52)8-18(51)23(53)14(3)65-42)37(22(11-49)70-41)75-45-38(29(59)26(56)20(9-47)69-45)76-44-31(61)28(58)25(55)16(5)67-44/h12-31,33-34,36-64H,6-11H2,1-5H3/b35-32-/t12?,13?,14?,15?,16?,17-,18?,19?,20?,21?,22?,23+,24+,25+,26-,27?,28?,29?,30?,31?,33?,34?,36+,37+,38?,39+,40-,41-,42-,43-,44-,45-/m0/s1.

What are the key properties of (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol?

(Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol has a molecular weight of 1115.09 g/mol, XLogP of -9.23, 19 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,1S,4S)-3-[(2S,5S)-5-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4-[(2S,6S)-3,5,6-trihydroxy-7-methyloxepan-2-yl]oxyoxan-2-yl]oxy-1-[(3S,6R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyhex-2-ene-1,2,4,6-tetrol is sourced from PubChem (CID 163463351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).