[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate

C40H46O18S2 — CID 101009940

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 101009940) has the molecular formula C40H46O18S2 and a molecular weight of 878.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 101009940
• Molecular Formula: C40H46O18S2
• Molecular Weight: 878.92 g/mol
• Exact Mass: 878.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SCC#Cc2ccc(C#CCS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H46O18S2/c1-21(41)49-19-31-33(51-23(3)43)35(53-25(5)45)37(55-27(7)47)39(57-31)59-17-9-11-29-13-15-30(16-14-29)12-10-18-60-40-38(56-28(8)48)36(54-26(6)46)34(52-24(4)44)32(58-40)20-50-22(2)42/h13-16,31-40H,17-20H2,1-8H3/t31-,32-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1
• InChIKey: JNACAEJWGWDWEI-VIJUTDLGSA-N
• XLogP: 2.02
• TPSA: 228.86 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.92
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate (CID 101009940) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SCC#Cc2ccc(C#CCS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is JNACAEJWGWDWEI-VIJUTDLGSA-N. The full InChI is InChI=1S/C40H46O18S2/c1-21(41)49-19-31-33(51-23(3)43)35(53-25(5)45)37(55-27(7)47)39(57-31)59-17-9-11-29-13-15-30(16-14-29)12-10-18-60-40-38(56-28(8)48)36(54-26(6)46)34(52-24(4)44)32(58-40)20-50-22(2)42/h13-16,31-40H,17-20H2,1-8H3/t31-,32-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 878.92 g/mol, XLogP of 2.02, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101009940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).