[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C35H43N3O16 — CID 153118687

IUPAC[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(C(=O)Nc2ccc(O[C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3NC(C)=O)cc2)cc1
InChIInChI=1S/C35H43N3O16/c1-16(40)36-27-30(46)29(45)25(14-39)53-34(27)51-23-10-6-21(7-11-23)33(47)38-22-8-12-24(13-9-22)52-35-28(37-17(2)41)32(50-20(5)44)31(49-19(4)43)26(54-35)15-48-18(3)42/h6-13,25-32,34-35,39,45-46H,14-15H2,1-5H3,(H,36,40)(H,37,41)(H,38,47)/t25?,26?,27?,28?,29-,30?,31-,32?,34-,35-/m1/s1
InChIKeyVUKHJFQSORAXKJ-MCPLJTLHSA-N
MW761.73 g/mol
LogP-0.70
Rot. Bonds13

About [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 153118687) has the molecular formula C35H43N3O16 and a molecular weight of 761.73 g/mol. Its IUPAC name is [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID153118687
Molecular FormulaC35H43N3O16
Molecular Weight761.73 g/mol
Exact Mass761.26
IUPAC Name[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(C(=O)Nc2ccc(O[C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3NC(C)=O)cc2)cc1
InChIInChI=1S/C35H43N3O16/c1-16(40)36-27-30(46)29(45)25(14-39)53-34(27)51-23-10-6-21(7-11-23)33(47)38-22-8-12-24(13-9-22)52-35-28(37-17(2)41)32(50-20(5)44)31(49-19(4)43)26(54-35)15-48-18(3)42/h6-13,25-32,34-35,39,45-46H,14-15H2,1-5H3,(H,36,40)(H,37,41)(H,38,47)/t25?,26?,27?,28?,29-,30?,31-,32?,34-,35-/m1/s1
InChIKeyVUKHJFQSORAXKJ-MCPLJTLHSA-N
XLogP-0.70
TPSA263.81 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.73
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 153118687) is [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1Oc1ccc(C(=O)Nc2ccc(O[C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3NC(C)=O)cc2)cc1.
What is the InChIKey of [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is VUKHJFQSORAXKJ-MCPLJTLHSA-N. The full InChI is InChI=1S/C35H43N3O16/c1-16(40)36-27-30(46)29(45)25(14-39)53-34(27)51-23-10-6-21(7-11-23)33(47)38-22-8-12-24(13-9-22)52-35-28(37-17(2)41)32(50-20(5)44)31(49-19(4)43)26(54-35)15-48-18(3)42/h6-13,25-32,34-35,39,45-46H,14-15H2,1-5H3,(H,36,40)(H,37,41)(H,38,47)/t25?,26?,27?,28?,29-,30?,31-,32?,34-,35-/m1/s1.
What are the key properties of [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 761.73 g/mol, XLogP of -0.70, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-acetamido-6-[4-[[4-[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]phenoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 153118687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).