(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C77H144O36 — CID 154616302

About (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154616302) has the molecular formula C77H144O36 and a molecular weight of 1645.96 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 154616302
• Molecular Formula: C77H144O36
• Molecular Weight: 1645.96 g/mol
• Exact Mass: 1644.94
• IUPAC Name: (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCC(CCCCCCC)COCC(COCC(CCCCCCC)CCCCCCC)COCC(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C77H144O36/c1-5-9-13-17-21-25-44(26-22-18-14-10-6-2)35-99-37-46(38-100-36-45(27-23-19-15-11-7-3)28-24-20-16-12-8-4)39-101-40-77(41-102-71-65(96)59(90)68(50(32-81)108-71)111-74-62(93)56(87)53(84)47(29-78)105-74,42-103-72-66(97)60(91)69(51(33-82)109-72)112-75-63(94)57(88)54(85)48(30-79)106-75)43-104-73-67(98)61(92)70(52(34-83)110-73)113-76-64(95)58(89)55(86)49(31-80)107-76/h44-76,78-98H,5-43H2,1-4H3/t47?,48?,49?,50?,51?,52?,53-,54-,55-,56+,57+,58?,59-,60-,61-,62?,63?,64+,65?,66?,67?,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?/m1/s1
• InChIKey: YOVKMZHHWOZLNG-LNVQVTAYSA-N
• XLogP: -2.76
• TPSA: 563.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 57
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.96
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154616302) is (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCC(CCCCCCC)COCC(COCC(CCCCCCC)CCCCCCC)COCC(CO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YOVKMZHHWOZLNG-LNVQVTAYSA-N. The full InChI is InChI=1S/C77H144O36/c1-5-9-13-17-21-25-44(26-22-18-14-10-6-2)35-99-37-46(38-100-36-45(27-23-19-15-11-7-3)28-24-20-16-12-8-4)39-101-40-77(41-102-71-65(96)59(90)68(50(32-81)108-71)111-74-62(93)56(87)53(84)47(29-78)105-74,42-103-72-66(97)60(91)69(51(33-82)109-72)112-75-63(94)57(88)54(85)48(30-79)106-75)43-104-73-67(98)61(92)70(52(34-83)110-73)113-76-64(95)58(89)55(86)49(31-80)107-76/h44-76,78-98H,5-43H2,1-4H3/t47?,48?,49?,50?,51?,52?,53-,54-,55-,56+,57+,58?,59-,60-,61-,62?,63?,64+,65?,66?,67?,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1645.96 g/mol, XLogP of -2.76, 57 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[3-(2-heptylnonoxy)-2-(2-heptylnonoxymethyl)propoxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154616302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).