(2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C79H148O36 — CID 154616313

About (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154616313) has the molecular formula C79H148O36 and a molecular weight of 1674.02 g/mol. Its IUPAC name is (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 154616313
• Molecular Formula: C79H148O36
• Molecular Weight: 1674.02 g/mol
• Exact Mass: 1672.98
• IUPAC Name: (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-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@H](O)C2O)[C@H](O)C1O)CO[C@@H]1OC(CO)C[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@](C)(O)C1O
• InChI: InChI=1S/C79H148O36/c1-6-10-14-18-22-26-46(27-23-19-15-11-7-2)37-101-39-48(40-102-38-47(28-24-20-16-12-8-3)29-25-21-17-13-9-4)41-103-42-79(43-104-72-67(97)62(92)69(53(35-84)111-72)114-75-65(95)60(90)57(87)51(33-82)109-75,44-105-73-68(98)63(93)70(54(36-85)112-73)115-76-66(96)61(91)58(88)52(34-83)110-76)45-106-77-71(99)78(5,100)55(30-49(31-80)107-77)113-74-64(94)59(89)56(86)50(32-81)108-74/h46-77,80-100H,6-45H2,1-5H3/t49?,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-,78+,79?/m1/s1
• InChIKey: KDKMYUPFZFGIQY-NYSJBJCESA-N
• XLogP: -1.98
• TPSA: 563.28 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 57
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.02
LogP ≤ 5	-1.98
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,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154616313) is (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-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@H](O)C2O)[C@H](O)C1O)CO[C@@H]1OC(CO)C[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@](C)(O)C1O.

What is the InChIKey of (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KDKMYUPFZFGIQY-NYSJBJCESA-N. The full InChI is InChI=1S/C79H148O36/c1-6-10-14-18-22-26-46(27-23-19-15-11-7-2)37-101-39-48(40-102-38-47(28-24-20-16-12-8-3)29-25-21-17-13-9-4)41-103-42-79(43-104-72-67(97)62(92)69(53(35-84)111-72)114-75-65(95)60(90)57(87)51(33-82)109-75,44-105-73-68(98)63(93)70(54(36-85)112-73)115-76-66(96)61(91)58(88)52(34-83)110-76)45-106-77-71(99)78(5,100)55(30-49(31-80)107-77)113-74-64(94)59(89)56(86)50(32-81)108-74/h46-77,80-100H,6-45H2,1-5H3/t49?,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-,78+,79?/m1/s1.

What are the key properties of (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1674.02 g/mol, XLogP of -1.98, 57 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-2-[(4R,5R,7R)-7-[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]-2-[[(2R,4R,5S)-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]-5,6-dihydroxy-2-(hydroxymethyl)-5-methyloxepan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154616313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).