methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate

C39H48N4O14S — CID 126497823

IUPACmethyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(C)=O)[C@@H](NOS(=O)(=O)O)[C@@H]1C
InChIInChI=1S/C39H48N4O14S/c1-24-31(23-50-21-28-11-7-5-8-12-28)54-39(53-30-17-15-27(16-18-30)19-20-41-43-40)36(51-22-29-13-9-6-10-14-29)33(24)55-38-35(52-26(3)44)32(42-57-58(46,47)48)25(2)34(56-38)37(45)49-4/h5-18,24-25,31-36,38-39,42H,19-23H2,1-4H3,(H,46,47,48)/t24-,25-,31?,32-,33-,34?,35?,36?,38+,39+/m0/s1
InChIKeyVJNSFVKEBRGMEU-OMFYZEDKSA-N
MW828.89 g/mol
LogP4.62
Rot. Bonds19

About methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate

methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate (PubChem CID 126497823) has the molecular formula C39H48N4O14S and a molecular weight of 828.89 g/mol. Its IUPAC name is methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate
PubChem CID126497823
Molecular FormulaC39H48N4O14S
Molecular Weight828.89 g/mol
Exact Mass828.29
IUPAC Namemethyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(C)=O)[C@@H](NOS(=O)(=O)O)[C@@H]1C
InChIInChI=1S/C39H48N4O14S/c1-24-31(23-50-21-28-11-7-5-8-12-28)54-39(53-30-17-15-27(16-18-30)19-20-41-43-40)36(51-22-29-13-9-6-10-14-29)33(24)55-38-35(52-26(3)44)32(42-57-58(46,47)48)25(2)34(56-38)37(45)49-4/h5-18,24-25,31-36,38-39,42H,19-23H2,1-4H3,(H,46,47,48)/t24-,25-,31?,32-,33-,34?,35?,36?,38+,39+/m0/s1
InChIKeyVJNSFVKEBRGMEU-OMFYZEDKSA-N
XLogP4.62
TPSA232.37 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 118374884
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 165035383
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 101072321
methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
CID 91305006
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
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
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate (CID 126497823) is methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(C)=O)[C@@H](NOS(=O)(=O)O)[C@@H]1C.
What is the InChIKey of methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate?
The InChIKey is VJNSFVKEBRGMEU-OMFYZEDKSA-N. The full InChI is InChI=1S/C39H48N4O14S/c1-24-31(23-50-21-28-11-7-5-8-12-28)54-39(53-30-17-15-27(16-18-30)19-20-41-43-40)36(51-22-29-13-9-6-10-14-29)33(24)55-38-35(52-26(3)44)32(42-57-58(46,47)48)25(2)34(56-38)37(45)49-4/h5-18,24-25,31-36,38-39,42H,19-23H2,1-4H3,(H,46,47,48)/t24-,25-,31?,32-,33-,34?,35?,36?,38+,39+/m0/s1.
What are the key properties of methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate?
methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate has a molecular weight of 828.89 g/mol, XLogP of 4.62, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate is sourced from PubChem (CID 126497823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).