(2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H75NO31 — CID 130360342

About (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130360342) has the molecular formula C42H75NO31 and a molecular weight of 1090.04 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 130360342
• Molecular Formula: C42H75NO31
• Molecular Weight: 1090.04 g/mol
• Exact Mass: 1089.43
• IUPAC Name: (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: NCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(O)[C@@H]5O)C(O)[C@@H]4O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C42H75NO31/c43-5-3-1-2-4-6-63-37-27(58)21(52)32(14(8-45)65-37)71-39-29(60)23(54)34(16(10-47)67-39)73-41-31(62)25(56)36(18(12-49)69-41)74-42-30(61)24(55)35(17(11-48)68-42)72-40-28(59)22(53)33(15(9-46)66-40)70-38-26(57)20(51)19(50)13(7-44)64-38/h13-42,44-62H,1-12,43H2/t13?,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+,40-,41+,42-/m0/s1
• InChIKey: XLAFLLVKBDSWTE-ZWULPJLUSA-N
• XLogP: -12.56
• TPSA: 521.15 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.04
LogP ≤ 5	-12.56
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130360342) is (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(O)[C@@H]5O)C(O)[C@@H]4O)[C@H](O)C3O)[C@H](O)C2O)C(O)[C@@H]1O.

What is the InChIKey of (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XLAFLLVKBDSWTE-ZWULPJLUSA-N. The full InChI is InChI=1S/C42H75NO31/c43-5-3-1-2-4-6-63-37-27(58)21(52)32(14(8-45)65-37)71-39-29(60)23(54)34(16(10-47)67-39)73-41-31(62)25(56)36(18(12-49)69-41)74-42-30(61)24(55)35(17(11-48)68-42)72-40-28(59)22(53)33(15(9-46)66-40)70-38-26(57)20(51)19(50)13(7-44)64-38/h13-42,44-62H,1-12,43H2/t13?,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+,40-,41+,42-/m0/s1.

What are the key properties of (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1090.04 g/mol, XLogP of -12.56, 23 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[(3S,5S,6S)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6R)-6-[(3S,5S,6R)-6-(6-aminohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 130360342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).