[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate

C43H51NO14 — CID 11051075

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](CC(=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H51NO14/c1-26(45)44-36-37(57-35(25-51-27(2)46)39(55-28(3)47)40(36)56-29(4)48)33(49)21-34-38(52-22-30-15-9-6-10-16-30)41(53-23-31-17-11-7-12-18-31)42(43(50-5)58-34)54-24-32-19-13-8-14-20-32/h6-20,34-43H,21-25H2,1-5H3,(H,44,45)/t34-,35-,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
InChIKeyPPYQMFVSADYADZ-FUVYYCKMSA-N
MW805.87 g/mol
LogP3.77
Rot. Bonds18

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate (PubChem CID 11051075) has the molecular formula C43H51NO14 and a molecular weight of 805.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
PubChem CID11051075
Molecular FormulaC43H51NO14
Molecular Weight805.87 g/mol
Exact Mass805.33
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](CC(=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H51NO14/c1-26(45)44-36-37(57-35(25-51-27(2)46)39(55-28(3)47)40(36)56-29(4)48)33(49)21-34-38(52-22-30-15-9-6-10-16-30)41(53-23-31-17-11-7-12-18-31)42(43(50-5)58-34)54-24-32-19-13-8-14-20-32/h6-20,34-43H,21-25H2,1-5H3,(H,44,45)/t34-,35-,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
InChIKeyPPYQMFVSADYADZ-FUVYYCKMSA-N
XLogP3.77
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate 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

alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 168278550
Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 15574460
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
MS 8209
CID 6436189
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 172469941
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
Amphotericin B, N-(1-deoxy-4,6-O-(phenylmethylene)-D-fructos-1-yl)-
CID 6449385
Methyl 2-((7-acetamido-6-(benzyloxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy)propanoate
CID 4912949
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437582

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate (CID 11051075) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CC(=O)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate?
The InChIKey is PPYQMFVSADYADZ-FUVYYCKMSA-N. The full InChI is InChI=1S/C43H51NO14/c1-26(45)44-36-37(57-35(25-51-27(2)46)39(55-28(3)47)40(36)56-29(4)48)33(49)21-34-38(52-22-30-15-9-6-10-16-30)41(53-23-31-17-11-7-12-18-31)42(43(50-5)58-34)54-24-32-19-13-8-14-20-32/h6-20,34-43H,21-25H2,1-5H3,(H,44,45)/t34-,35-,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate has a molecular weight of 805.87 g/mol, XLogP of 3.77, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11051075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).