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

C35H54O17 — CID 126550256

IUPAC[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@@H](C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C35H54O17/c1-15-16(2)32(47-24(10)40)34(49-26(15)12-42-20(6)36)52-31-18(4)33(48-25(11)41)35(50-28(31)14-44-22(8)38)51-30-17(3)29(46-23(9)39)19(5)45-27(30)13-43-21(7)37/h15-19,26-35H,12-14H2,1-11H3/t15-,16-,17+,18-,19-,26?,27?,28?,29?,30-,31-,32?,33?,34-,35-/m0/s1
InChIKeyQINLFYJOKRSCHF-VOAGGKGOSA-N
MW746.80 g/mol
LogP2.02
Rot. Bonds13

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

[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 126550256) has the molecular formula C35H54O17 and a molecular weight of 746.80 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID126550256
Molecular FormulaC35H54O17
Molecular Weight746.80 g/mol
Exact Mass746.34
IUPAC Name[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@@H](C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C35H54O17/c1-15-16(2)32(47-24(10)40)34(49-26(15)12-42-20(6)36)52-31-18(4)33(48-25(11)41)35(50-28(31)14-44-22(8)38)51-30-17(3)29(46-23(9)39)19(5)45-27(30)13-43-21(7)37/h15-19,26-35H,12-14H2,1-11H3/t15-,16-,17+,18-,19-,26?,27?,28?,29?,30-,31-,32?,33?,34-,35-/m0/s1
InChIKeyQINLFYJOKRSCHF-VOAGGKGOSA-N
XLogP2.02
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 58275190
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 46191993
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-4,5,6-triacetyloxy-3-[(4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134692375
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate (CID 126550256) is [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@@H](C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is QINLFYJOKRSCHF-VOAGGKGOSA-N. The full InChI is InChI=1S/C35H54O17/c1-15-16(2)32(47-24(10)40)34(49-26(15)12-42-20(6)36)52-31-18(4)33(48-25(11)41)35(50-28(31)14-44-22(8)38)51-30-17(3)29(46-23(9)39)19(5)45-27(30)13-43-21(7)37/h15-19,26-35H,12-14H2,1-11H3/t15-,16-,17+,18-,19-,26?,27?,28?,29?,30-,31-,32?,33?,34-,35-/m0/s1.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 746.80 g/mol, XLogP of 2.02, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 126550256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).