methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate

C37H42N6O11 — CID 54576605

IUPACmethyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C37H42N6O11/c1-23(44)52-31-28(40-42-38)29(41-43-39)36(54-33(31)35(45)46-2)51-22-27-30(48-19-24-13-7-4-8-14-24)32(49-20-25-15-9-5-10-16-25)34(37(47-3)53-27)50-21-26-17-11-6-12-18-26/h4-18,27-34,36-37H,19-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-,36-,37+/m1/s1
InChIKeyNLRVSWASISGZLP-QTUQGPIQSA-N
MW746.77 g/mol
LogP5.32
Rot. Bonds17

About methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate

methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 54576605) has the molecular formula C37H42N6O11 and a molecular weight of 746.77 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
PubChem CID54576605
Molecular FormulaC37H42N6O11
Molecular Weight746.77 g/mol
Exact Mass746.29
IUPAC Namemethyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C37H42N6O11/c1-23(44)52-31-28(40-42-38)29(41-43-39)36(54-33(31)35(45)46-2)51-22-27-30(48-19-24-13-7-4-8-14-24)32(49-20-25-15-9-5-10-16-25)34(37(47-3)53-27)50-21-26-17-11-6-12-18-26/h4-18,27-34,36-37H,19-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-,36-,37+/m1/s1
InChIKeyNLRVSWASISGZLP-QTUQGPIQSA-N
XLogP5.32
TPSA214.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate 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

methyl (2R,3S,4R,5R,6R)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-5-[2-[2-[[2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]peroxy-2-(acetyloxymethyl)-5-azido-4-phenylmethoxyoxan-3-yl]oxyacetyl]amino]ethylamino]-2-oxoethoxy]-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]peroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 100982280
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
methyl 3,4,5-triacetyloxy-6-[2-methoxy-6-methyl-3-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylate
CID 15612959
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate (CID 54576605) is methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate?
The InChIKey is NLRVSWASISGZLP-QTUQGPIQSA-N. The full InChI is InChI=1S/C37H42N6O11/c1-23(44)52-31-28(40-42-38)29(41-43-39)36(54-33(31)35(45)46-2)51-22-27-30(48-19-24-13-7-4-8-14-24)32(49-20-25-15-9-5-10-16-25)34(37(47-3)53-27)50-21-26-17-11-6-12-18-26/h4-18,27-34,36-37H,19-22H2,1-3H3/t27-,28-,29+,30-,31+,32+,33+,34-,36-,37+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate?
methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 746.77 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 54576605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).