[(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

C78H145NO25 — CID 139259029

About [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

[(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (PubChem CID 139259029) has the molecular formula C78H145NO25 and a molecular weight of 1497.00 g/mol. Its IUPAC name is [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
• PubChem CID: 139259029
• Molecular Formula: C78H145NO25
• Molecular Weight: 1497.00 g/mol
• Exact Mass: 1496.01
• IUPAC Name: [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C78H145NO25/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-60(82)79-63-68(89)66(87)58(53-98-77-73(94)70(91)67(88)59(103-77)54-97-76-72(93)69(90)64(85)56(49-80)100-76)102-75(63)104-74-71(92)65(86)57(50-81)101-78(74)96-52-55(99-62(84)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)51-95-61(83)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-59,63-78,80-81,85-94H,4-54H2,1-3H3,(H,79,82)/t55-,56-,57-,58-,59-,63-,64+,65-,66+,67+,68-,69+,70+,71+,72-,73-,74-,75+,76+,77-,78+/m1/s1
• InChIKey: MJWMJLCZTIHZRU-OQMIINTLSA-N
• XLogP: 8.47
• TPSA: 398.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 62
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.00
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?

The IUPAC name of [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (CID 139259029) is [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.

What is the SMILES notation for [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?

The canonical SMILES for [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?

The InChIKey is MJWMJLCZTIHZRU-OQMIINTLSA-N. The full InChI is InChI=1S/C78H145NO25/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-60(82)79-63-68(89)66(87)58(53-98-77-73(94)70(91)67(88)59(103-77)54-97-76-72(93)69(90)64(85)56(49-80)100-76)102-75(63)104-74-71(92)65(86)57(50-81)101-78(74)96-52-55(99-62(84)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)51-95-61(83)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-59,63-78,80-81,85-94H,4-54H2,1-3H3,(H,79,82)/t55-,56-,57-,58-,59-,63-,64+,65-,66+,67+,68-,69+,70+,71+,72-,73-,74-,75+,76+,77-,78+/m1/s1.

What are the key properties of [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?

[(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate has a molecular weight of 1497.00 g/mol, XLogP of 8.47, 62 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-(heptadecanoylamino)-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is sourced from PubChem (CID 139259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).