[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C41H47NO14 — CID 24777481

IUPAC[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)34(52-27(3)45)32(24-49-26(2)44)53-39(33)55-35-31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(51-22-30-18-12-7-13-19-30)37(35)50-21-29-16-10-6-11-17-29/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyMIBHJVDCBNBWPT-IKUQUQMBSA-N
MW777.82 g/mol
LogP4.09
Rot. Bonds16

About [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 24777481) has the molecular formula C41H47NO14 and a molecular weight of 777.82 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID24777481
Molecular FormulaC41H47NO14
Molecular Weight777.82 g/mol
Exact Mass777.30
IUPAC Name[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)34(52-27(3)45)32(24-49-26(2)44)53-39(33)55-35-31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(51-22-30-18-12-7-13-19-30)37(35)50-21-29-16-10-6-11-17-29/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChIKeyMIBHJVDCBNBWPT-IKUQUQMBSA-N
XLogP4.09
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-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-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
[5-Acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 45481165
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3-di-O-benzyl-6-fluoro-6-deoxy-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602925
(2R,3R,4R)-N-Benzyloxycarbonyl-2-benzyloxymethyl-4-fluoro-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602935
(2R,3R,4R)-N-Benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602936

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 24777481) is [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is MIBHJVDCBNBWPT-IKUQUQMBSA-N. The full InChI is InChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)34(52-27(3)45)32(24-49-26(2)44)53-39(33)55-35-31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(51-22-30-18-12-7-13-19-30)37(35)50-21-29-16-10-6-11-17-29/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34-,35-,36-,37+,38-,39-,40+/m1/s1.
What are the key properties of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 777.82 g/mol, XLogP of 4.09, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 24777481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).