trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

C39H52N4O13 — CID 167670576

IUPACtrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESC=CCOC(=O)NC1C(O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H52N4O13/c1-5-16-50-39(48)41-30-32(46)31(45)29(19-44)55-37(30)54-28-18-26(36(47)49-4)17-27(42-43-40)34(28)56-38-35(52-21-25-14-10-7-11-15-25)33(22(2)23(3)53-38)51-20-24-12-8-6-9-13-24/h5-15,22-23,26-35,37-38,44-46H,1,16-21H2,2-4H3,(H,41,48)/t22-,23?,26?,27?,28-,29+,30?,31+,32?,33+,34-,35?,37-,38+/m1/s1
InChIKeyUAXYIKUNJAQNJO-ISFGAJRNSA-N
MW784.86 g/mol
LogP3.29
Rot. Bonds16

About trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 167670576) has the molecular formula C39H52N4O13 and a molecular weight of 784.86 g/mol. Its IUPAC name is trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
PubChem CID167670576
Molecular FormulaC39H52N4O13
Molecular Weight784.86 g/mol
Exact Mass784.35
IUPAC Nametrans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESC=CCOC(=O)NC1C(O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H52N4O13/c1-5-16-50-39(48)41-30-32(46)31(45)29(19-44)55-37(30)54-28-18-26(36(47)49-4)17-27(42-43-40)34(28)56-38-35(52-21-25-14-10-7-11-15-25)33(22(2)23(3)53-38)51-20-24-12-8-6-9-13-24/h5-15,22-23,26-35,37-38,44-46H,1,16-21H2,2-4H3,(H,41,48)/t22-,23?,26?,27?,28-,29+,30?,31+,32?,33+,34-,35?,37-,38+/m1/s1
InChIKeyUAXYIKUNJAQNJO-ISFGAJRNSA-N
XLogP3.29
TPSA229.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.86
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 165013561
prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 167667315
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4-[(2S)-3-cyclohexyl-1-iminoboranyloxy-1-oxopropan-2-yl]oxy-5-hydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 167537664
[(2S,3R,6R)-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3,4-dihydroxy-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 118424547
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
trans-methyl (3R,4R)-3-[(2R,5R,6S)-4,5-dihydroxy-3-(prop-2-enoxycarbonylamino)-6-(2-tritioethoxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-(4-phenyltriazol-1-yl)cyclohexane-1-carboxylate
CID 160761260
prop-2-enyl N-[(2R,5R,6S)-2-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-4,5-dihydroxy-6-(2-tritioethoxymethyl)oxan-3-yl]carbamate
CID 167648246
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]carbamate
CID 56950549
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 154734785
[(2R,3R,6S)-6-[(1R,3R)-2-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-methylcyclohexyl]oxy-3,4-dimethyl-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
CID 167536228
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-6-methyl-2-[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]oxy-5-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 102507893

Frequently Asked Questions

What is the IUPAC name of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (CID 167670576) is trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is C=CCOC(=O)NC1C(O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1CC(C(=O)OC)CC(N=[N+]=[N-])[C@H]1O[C@@H]1OC(C)[C@@H](C)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is UAXYIKUNJAQNJO-ISFGAJRNSA-N. The full InChI is InChI=1S/C39H52N4O13/c1-5-16-50-39(48)41-30-32(46)31(45)29(19-44)55-37(30)54-28-18-26(36(47)49-4)17-27(42-43-40)34(28)56-38-35(52-21-25-14-10-7-11-15-25)33(22(2)23(3)53-38)51-20-24-12-8-6-9-13-24/h5-15,22-23,26-35,37-38,44-46H,1,16-21H2,2-4H3,(H,41,48)/t22-,23?,26?,27?,28-,29+,30?,31+,32?,33+,34-,35?,37-,38+/m1/s1.
What are the key properties of trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 784.86 g/mol, XLogP of 3.29, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 167670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).