methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C45H57N5O19 — CID 46935375

IUPACmethyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OC[C@H]2O[C@H](OCCCCCNC(=O)OCc3ccccc3)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]2OCc2ccccc2)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H57N5O19/c1-26(51)50-36-32(68-44(50)58)21-45(42(56)59-5,69-40(36)39(66-29(4)54)33(65-28(3)53)24-61-27(2)52)64-25-34-38(62-22-30-15-9-6-10-16-30)37(55)35(48-49-46)41(67-34)60-20-14-8-13-19-47-43(57)63-23-31-17-11-7-12-18-31/h6-7,9-12,15-18,32-41,55H,8,13-14,19-25H2,1-5H3,(H,47,57)/t32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,45+/m0/s1
InChIKeyPCGYCNHYVQMVTO-BHDHZDLDSA-N
MW971.97 g/mol
LogP3.29
Rot. Bonds23

About methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 46935375) has the molecular formula C45H57N5O19 and a molecular weight of 971.97 g/mol. Its IUPAC name is methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID46935375
Molecular FormulaC45H57N5O19
Molecular Weight971.97 g/mol
Exact Mass971.36
IUPAC Namemethyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@@]1(OC[C@H]2O[C@H](OCCCCCNC(=O)OCc3ccccc3)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]2OCc2ccccc2)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C45H57N5O19/c1-26(51)50-36-32(68-44(50)58)21-45(42(56)59-5,69-40(36)39(66-29(4)54)33(65-28(3)53)24-61-27(2)52)64-25-34-38(62-22-30-15-9-6-10-16-30)37(55)35(48-49-46)41(67-34)60-20-14-8-13-19-47-43(57)63-23-31-17-11-7-12-18-31/h6-7,9-12,15-18,32-41,55H,8,13-14,19-25H2,1-5H3,(H,47,57)/t32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,45+/m0/s1
InChIKeyPCGYCNHYVQMVTO-BHDHZDLDSA-N
XLogP3.29
TPSA305.28 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.97
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 121459141
[3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate
CID 122218084
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 56954526
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[[(1R,3R,4R,8S)-3-[(1R,2R)-3-(2,2-dimethylpropanoyloxy)-1,2-dihydroxypropyl]-1-[[(2R,3R,4S,5R,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]-6-oxo-2-oxa-5-azabicyclo[2.2.2]octan-8-yl]oxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 54756722
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101469264
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 100993972
methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813645
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132917157
benzyl N-[6-[(2S,4R,5S)-3-azido-5-[[(2R,4S,5S)-3-azido-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 158558220
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 46935375) is methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@@]1(OC[C@H]2O[C@H](OCCCCCNC(=O)OCc3ccccc3)[C@H](N=[N+]=[N-])[C@@H](O)[C@H]2OCc2ccccc2)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is PCGYCNHYVQMVTO-BHDHZDLDSA-N. The full InChI is InChI=1S/C45H57N5O19/c1-26(51)50-36-32(68-44(50)58)21-45(42(56)59-5,69-40(36)39(66-29(4)54)33(65-28(3)53)24-61-27(2)52)64-25-34-38(62-22-30-15-9-6-10-16-30)37(55)35(48-49-46)41(67-34)60-20-14-8-13-19-47-43(57)63-23-31-17-11-7-12-18-31/h6-7,9-12,15-18,32-41,55H,8,13-14,19-25H2,1-5H3,(H,47,57)/t32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,45+/m0/s1.
What are the key properties of methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 971.97 g/mol, XLogP of 3.29, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 46935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).