[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide

C40H52N6O12S — CID 158049779

IUPAC[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@H](Sc4ccccc4)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@H]2C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.O=C=O
InChIInChI=1S/C39H52N6O10S.CO2/c1-21-22(2)32(42-44-40)37(52-30(21)19-48-26(6)46)54-34-24(4)36(50-18-28-14-10-8-11-15-28)38(51-25(34)5)55-35-23(3)33(43-45-41)39(53-31(35)20-49-27(7)47)56-29-16-12-9-13-17-29;2-1-3/h8-17,21-25,30-39H,18-20H2,1-7H3;/t21-,22-,23+,24-,25?,30?,31?,32?,33?,34-,35-,36?,37+,38-,39+;/m0./s1
InChIKeyFJILNSQNSZPGPE-KOFWYRFUSA-N
MW840.95 g/mol
LogP6.77
Rot. Bonds15

About [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide

[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide (PubChem CID 158049779) has the molecular formula C40H52N6O12S and a molecular weight of 840.95 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide
PubChem CID158049779
Molecular FormulaC40H52N6O12S
Molecular Weight840.95 g/mol
Exact Mass840.34
IUPAC Name[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide
SMILESCC(=O)OCC1O[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@H](Sc4ccccc4)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@H]2C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.O=C=O
InChIInChI=1S/C39H52N6O10S.CO2/c1-21-22(2)32(42-44-40)37(52-30(21)19-48-26(6)46)54-34-24(4)36(50-18-28-14-10-8-11-15-28)38(51-25(34)5)55-35-23(3)33(43-45-41)39(53-31(35)20-49-27(7)47)56-29-16-12-9-13-17-29;2-1-3/h8-17,21-25,30-39H,18-20H2,1-7H3;/t21-,22-,23+,24-,25?,30?,31?,32?,33?,34-,35-,36?,37+,38-,39+;/m0./s1
InChIKeyFJILNSQNSZPGPE-KOFWYRFUSA-N
XLogP6.77
TPSA239.64 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide with MolForge

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Launch Full Analysis

Related Compounds

(4aR,6S,7R,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137527047
(4aR,6S,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137531148
(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166506801
(4aR,6S,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 168793342
(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10672222
[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10909120
(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11170513
p-Tolyl 3,4,6-tri-O-benzyl-beta-D-galactopyranosyl-(1-3)-4,6-O-benzylidene-2-deoxy-2-azido-1-thio-beta-D-galactopyranoside
CID 17753109
Benzyl (2-O-acetyl-3-O-benzyl-4,6-O-benzylidene-alpha-L-idopyranosyl)-(1,4)-6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-alpha/beta-D-glucopyranoside
CID 54613775
[6-[(7-Azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 85311900
7-Azido-2-phenyl-6-phenylsulfanyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 85423457
[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 101248111

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide?
The IUPAC name of [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide (CID 158049779) is [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide.
What is the SMILES notation for [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide?
The canonical SMILES for [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide is CC(=O)OCC1O[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@H](Sc4ccccc4)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@H]2C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.O=C=O.
What is the InChIKey of [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide?
The InChIKey is FJILNSQNSZPGPE-KOFWYRFUSA-N. The full InChI is InChI=1S/C39H52N6O10S.CO2/c1-21-22(2)32(42-44-40)37(52-30(21)19-48-26(6)46)54-34-24(4)36(50-18-28-14-10-8-11-15-28)38(51-25(34)5)55-35-23(3)33(43-45-41)39(53-31(35)20-49-27(7)47)56-29-16-12-9-13-17-29;2-1-3/h8-17,21-25,30-39H,18-20H2,1-7H3;/t21-,22-,23+,24-,25?,30?,31?,32?,33?,34-,35-,36?,37+,38-,39+;/m0./s1.
What are the key properties of [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide?
[(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide has a molecular weight of 840.95 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(3S,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-phenylsulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;carbon dioxide is sourced from PubChem (CID 158049779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).