[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate

C47H57N3O16S — CID 90991917

IUPAC[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](OC(C)=O)[C@H](OCC=CCO[C@@H]3C(NC(=O)c4ccccc4N)[C@@H](OC(C)=O)OC(COC(C)=O)[C@@H]3OC(C)=O)C2NC(C)=O)cc1
InChIInChI=1S/C47H57N3O16S/c1-27(51)49-40-44(41(62-29(3)53)37(25-58-24-32-14-8-7-9-15-32)66-47(40)67-34-20-18-33(57-6)19-21-34)60-23-13-12-22-59-43-39(50-45(56)35-16-10-11-17-36(35)48)46(64-31(5)55)65-38(26-61-28(2)52)42(43)63-30(4)54/h7-21,37-44,46-47H,22-26,48H2,1-6H3,(H,49,51)(H,50,56)/t37?,38?,39?,40?,41-,42-,43+,44+,46-,47-/m0/s1
InChIKeyMNMSNIUMHCZFLS-UCFDQPBVSA-N
MW952.04 g/mol
LogP3.66
Rot. Bonds21

About [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate

[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 90991917) has the molecular formula C47H57N3O16S and a molecular weight of 952.04 g/mol. Its IUPAC name is [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID90991917
Molecular FormulaC47H57N3O16S
Molecular Weight952.04 g/mol
Exact Mass951.35
IUPAC Name[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](OC(C)=O)[C@H](OCC=CCO[C@@H]3C(NC(=O)c4ccccc4N)[C@@H](OC(C)=O)OC(COC(C)=O)[C@@H]3OC(C)=O)C2NC(C)=O)cc1
InChIInChI=1S/C47H57N3O16S/c1-27(51)49-40-44(41(62-29(3)53)37(25-58-24-32-14-8-7-9-15-32)66-47(40)67-34-20-18-33(57-6)19-21-34)60-23-13-12-22-59-43-39(50-45(56)35-16-10-11-17-36(35)48)46(64-31(5)55)65-38(26-61-28(2)52)42(43)63-30(4)54/h7-21,37-44,46-47H,22-26,48H2,1-6H3,(H,49,51)(H,50,56)/t37?,38?,39?,40?,41-,42-,43+,44+,46-,47-/m0/s1
InChIKeyMNMSNIUMHCZFLS-UCFDQPBVSA-N
XLogP3.66
TPSA244.80 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.04
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate
CID 58654945
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(3S,6S)-5-acetamido-6-[(3S,6S)-5-acetamido-6-(diethoxyphosphorylmethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 138982656
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[2-[(4-methoxyphenyl)methoxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propoxy]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101272507
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14860180

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate (CID 90991917) is [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate is COc1ccc(S[C@@H]2OC(COCc3ccccc3)[C@H](OC(C)=O)[C@H](OCC=CCO[C@@H]3C(NC(=O)c4ccccc4N)[C@@H](OC(C)=O)OC(COC(C)=O)[C@@H]3OC(C)=O)C2NC(C)=O)cc1.
What is the InChIKey of [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is MNMSNIUMHCZFLS-UCFDQPBVSA-N. The full InChI is InChI=1S/C47H57N3O16S/c1-27(51)49-40-44(41(62-29(3)53)37(25-58-24-32-14-8-7-9-15-32)66-47(40)67-34-20-18-33(57-6)19-21-34)60-23-13-12-22-59-43-39(50-45(56)35-16-10-11-17-36(35)48)46(64-31(5)55)65-38(26-61-28(2)52)42(43)63-30(4)54/h7-21,37-44,46-47H,22-26,48H2,1-6H3,(H,49,51)(H,50,56)/t37?,38?,39?,40?,41-,42-,43+,44+,46-,47-/m0/s1.
What are the key properties of [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate?
[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 952.04 g/mol, XLogP of 3.66, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90991917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).