[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C32H41NO16S — CID 134856750

IUPAC[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C32H41NO16S/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23?,24?,25?,26-,27+,28?,29?,30?,31+,32+/m1/s1
InChIKeyUZKYMIZWGCYTGX-MTHGFGPHSA-N
MW727.74 g/mol
LogP0.97
Rot. Bonds13

About [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134856750) has the molecular formula C32H41NO16S and a molecular weight of 727.74 g/mol. Its IUPAC name is [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID134856750
Molecular FormulaC32H41NO16S
Molecular Weight727.74 g/mol
Exact Mass727.21
IUPAC Name[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C32H41NO16S/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23?,24?,25?,26-,27+,28?,29?,30?,31+,32+/m1/s1
InChIKeyUZKYMIZWGCYTGX-MTHGFGPHSA-N
XLogP0.97
TPSA214.59 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.74
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

(5-Acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 3777629
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10392583
[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624113
[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624126
[(3S,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000499
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000512
[(3S,4R,6S)-3,4-diacetyloxy-6-[(3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000518
Phenyl-N-acetyl-alpha-neuraminyl-beta-2,3-D-galactopyranosyl-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100516
Phenyl-N-acetyl-alpha-neuraminyl-beta-2,6-D-galactopyranosyl-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100518
Hex(?1-2)Hex(?1-6)[Hex(?1-4)]HexNAc-SPh
CID 135011503
Gal2Ac3Ac4Ac6Ac(b1-3)[TrocNH(-2d)]Gal4Ac6Ac(b)-SPh
CID 139256540
(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 10601220

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 134856750) is [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(COC(C)=O)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UZKYMIZWGCYTGX-MTHGFGPHSA-N. The full InChI is InChI=1S/C32H41NO16S/c1-15(34)33-25-28(44-19(5)38)26(24(14-42-17(3)36)48-32(25)50-22-11-9-8-10-12-22)49-31-30(46-21(7)40)29(45-20(6)39)27(43-18(4)37)23(47-31)13-41-16(2)35/h8-12,23-32H,13-14H2,1-7H3,(H,33,34)/t23?,24?,25?,26-,27+,28?,29?,30?,31+,32+/m1/s1.
What are the key properties of [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 727.74 g/mol, XLogP of 0.97, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[(3S,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134856750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).