[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

C35H58O12S — CID 58302131

IUPAC[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)[C@H](C[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C35H58O12S/c1-12-48-35-33(43-26(11)39)22(7)27(30(46-35)15-41-24(9)37)13-28-19(4)20(5)32(31(44-28)16-42-25(10)38)47-34-21(6)17(2)18(3)29(45-34)14-40-23(8)36/h17-22,27-35H,12-16H2,1-11H3/t17?,18-,19?,20-,21?,22+,27-,28+,29?,30?,31?,32-,33?,34+,35+/m1/s1
InChIKeyYAWKAVCFSSGBAU-SMGMXKEDSA-N
MW702.90 g/mol
LogP4.79
Rot. Bonds13

About [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58302131) has the molecular formula C35H58O12S and a molecular weight of 702.90 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID58302131
Molecular FormulaC35H58O12S
Molecular Weight702.90 g/mol
Exact Mass702.36
IUPAC Name[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)[C@H](C[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C35H58O12S/c1-12-48-35-33(43-26(11)39)22(7)27(30(46-35)15-41-24(9)37)13-28-19(4)20(5)32(31(44-28)16-42-25(10)38)47-34-21(6)17(2)18(3)29(45-34)14-40-23(8)36/h17-22,27-35H,12-16H2,1-11H3/t17?,18-,19?,20-,21?,22+,27-,28+,29?,30?,31?,32-,33?,34+,35+/m1/s1
InChIKeyYAWKAVCFSSGBAU-SMGMXKEDSA-N
XLogP4.79
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58302131) is [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is CCS[C@@H]1OC(COC(C)=O)[C@H](C[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is YAWKAVCFSSGBAU-SMGMXKEDSA-N. The full InChI is InChI=1S/C35H58O12S/c1-12-48-35-33(43-26(11)39)22(7)27(30(46-35)15-41-24(9)37)13-28-19(4)20(5)32(31(44-28)16-42-25(10)38)47-34-21(6)17(2)18(3)29(45-34)14-40-23(8)36/h17-22,27-35H,12-16H2,1-11H3/t17?,18-,19?,20-,21?,22+,27-,28+,29?,30?,31?,32-,33?,34+,35+/m1/s1.
What are the key properties of [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 702.90 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3R,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyl-4-methyloxan-3-yl]methyl]-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58302131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).