[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate

C66H116O18S2 — CID 88655615

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 88655615) has the molecular formula C66H116O18S2 and a molecular weight of 1261.77 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 88655615
• Molecular Formula: C66H116O18S2
• Molecular Weight: 1261.77 g/mol
• Exact Mass: 1260.76
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](C(O)C(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O)CSCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H116O18S2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-85-46-55(47-86-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)44-78-64-66(76,50(5)69)65(75,49(4)68)62(59(83-64)57(74)48(3)67)84-63-61(81-54(9)73)60(80-53(8)72)58(79-52(7)71)56(82-63)45-77-51(6)70/h55-64,74-76H,10-47H2,1-9H3/t56-,57?,58+,59-,60+,61-,62-,63+,64+,65+,66+/m1/s1
• InChIKey: HXTGTKPQSDIBES-SUSWIKMHSA-N
• XLogP: 12.39
• TPSA: 254.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.77
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 88655615) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](C(O)C(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O)CSCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is HXTGTKPQSDIBES-SUSWIKMHSA-N. The full InChI is InChI=1S/C66H116O18S2/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-85-46-55(47-86-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)44-78-64-66(76,50(5)69)65(75,49(4)68)62(59(83-64)57(74)48(3)67)84-63-61(81-54(9)73)60(80-53(8)72)58(79-52(7)71)56(82-63)45-77-51(6)70/h55-64,74-76H,10-47H2,1-9H3/t56-,57?,58+,59-,60+,61-,62-,63+,64+,65+,66+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1261.77 g/mol, XLogP of 12.39, 52 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 88655615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).