[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate

C37H42O17S — CID 45100517

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C[18O]C(=[18O])c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H42O17S/c1-19(38)45-17-28-30(32(49-22(4)41)34(51-24(6)43)37(53-28)55-26-15-11-8-12-16-26)54-36-33(50-23(5)42)31(48-21(3)40)29(47-20(2)39)27(52-36)18-46-35(44)25-13-9-7-10-14-25/h7-16,27-34,36-37H,17-18H2,1-6H3/t27-,28-,29+,30-,31+,32+,33-,34-,36+,37+/m1/s1/i44+2,46+2
InChIKeyLILXFFVMCGGSDI-ULXQMARDSA-N
MW794.79 g/mol
LogP2.69
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 45100517) has the molecular formula C37H42O17S and a molecular weight of 794.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID45100517
Molecular FormulaC37H42O17S
Molecular Weight794.79 g/mol
Exact Mass794.22
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C[18O]C(=[18O])c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H42O17S/c1-19(38)45-17-28-30(32(49-22(4)41)34(51-24(6)43)37(53-28)55-26-15-11-8-12-16-26)54-36-33(50-23(5)42)31(48-21(3)40)29(47-20(2)39)27(52-36)18-46-35(44)25-13-9-7-10-14-25/h7-16,27-34,36-37H,17-18H2,1-6H3/t27-,28-,29+,30-,31+,32+,33-,34-,36+,37+/m1/s1/i44+2,46+2
InChIKeyLILXFFVMCGGSDI-ULXQMARDSA-N
XLogP2.69
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.79
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate 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

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 16091495
(2R,3R,4S,5S,6R)-2-Methoxy-6-methyltetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 16091496
sodium 4-[[(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]benzoate
CID 44296413
sodium 3-[[(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]benzoate
CID 44296766
sodium 2-[[(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methylsulfanyl]benzoate
CID 44296768
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-phenyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312703
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322

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-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 45100517) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C[18O]C(=[18O])c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is LILXFFVMCGGSDI-ULXQMARDSA-N. The full InChI is InChI=1S/C37H42O17S/c1-19(38)45-17-28-30(32(49-22(4)41)34(51-24(6)43)37(53-28)55-26-15-11-8-12-16-26)54-36-33(50-23(5)42)31(48-21(3)40)29(47-20(2)39)27(52-36)18-46-35(44)25-13-9-7-10-14-25/h7-16,27-34,36-37H,17-18H2,1-6H3/t27-,28-,29+,30-,31+,32+,33-,34-,36+,37+/m1/s1/i44+2,46+2.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 794.79 g/mol, XLogP of 2.69, 14 rotatable bonds, 0 hydrogen bond donors, and 18 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-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 45100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).