(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane

C53H54N12O11 — CID 71527533

IUPAC(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane
SMILES[N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H](O[C@H]1O[C@@H]2CO[C@H](c4ccccc4)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C[C@@H]3N=[N+]=[N-]
InChIInChI=1S/C53H54N12O11/c54-62-58-27-39-45(66-28-32-16-6-1-7-17-32)47(68-30-34-20-10-3-11-21-34)49-53(70-39)73-43-38(60-64-56)26-37(59-63-55)42(48(43)75-51(76-49)36-24-14-5-15-25-36)72-52-46(67-29-33-18-8-2-9-19-33)41(61-65-57)44-40(71-52)31-69-50(74-44)35-22-12-4-13-23-35/h1-25,37-53H,26-31H2/t37-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51?,52-,53-/m1/s1
InChIKeyVHXRHWDFHRJWJZ-GACFVWPXSA-N
MW1035.09 g/mol
LogP10.31
Rot. Bonds18

About (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane

(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane (PubChem CID 71527533) has the molecular formula C53H54N12O11 and a molecular weight of 1035.09 g/mol. Its IUPAC name is (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane.

Molecular Properties

Compound Name(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane
PubChem CID71527533
Molecular FormulaC53H54N12O11
Molecular Weight1035.09 g/mol
Exact Mass1034.40
IUPAC Name(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane
SMILES[N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H](O[C@H]1O[C@@H]2CO[C@H](c4ccccc4)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C[C@@H]3N=[N+]=[N-]
InChIInChI=1S/C53H54N12O11/c54-62-58-27-39-45(66-28-32-16-6-1-7-17-32)47(68-30-34-20-10-3-11-21-34)49-53(70-39)73-43-38(60-64-56)26-37(59-63-55)42(48(43)75-51(76-49)36-24-14-5-15-25-36)72-52-46(67-29-33-18-8-2-9-19-33)41(61-65-57)44-40(71-52)31-69-50(74-44)35-22-12-4-13-23-35/h1-25,37-53H,26-31H2/t37-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51?,52-,53-/m1/s1
InChIKeyVHXRHWDFHRJWJZ-GACFVWPXSA-N
XLogP10.31
TPSA296.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.09
LogP ≤ 510.31
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane with MolForge

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Related Compounds

(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
(2R,3R,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxane
CID 156757120
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
(6S,8S,8aR)-7-azido-6-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 174181018
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
CID 177404156
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027
(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 139367022
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane?
The IUPAC name of (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane (CID 71527533) is (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane.
What is the SMILES notation for (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane?
The canonical SMILES for (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane is [N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H](O[C@H]1O[C@@H]2CO[C@H](c4ccccc4)O[C@H]2[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C[C@@H]3N=[N+]=[N-].
What is the InChIKey of (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane?
The InChIKey is VHXRHWDFHRJWJZ-GACFVWPXSA-N. The full InChI is InChI=1S/C53H54N12O11/c54-62-58-27-39-45(66-28-32-16-6-1-7-17-32)47(68-30-34-20-10-3-11-21-34)49-53(70-39)73-43-38(60-64-56)26-37(59-63-55)42(48(43)75-51(76-49)36-24-14-5-15-25-36)72-52-46(67-29-33-18-8-2-9-19-33)41(61-65-57)44-40(71-52)31-69-50(74-44)35-22-12-4-13-23-35/h1-25,37-53H,26-31H2/t37-,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51?,52-,53-/m1/s1.
What are the key properties of (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane?
(1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane has a molecular weight of 1035.09 g/mol, XLogP of 10.31, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6R,7S,8R,12R,13S,14R,16S)-13-[[(2S,4aR,6S,7R,8S,8aS)-8-azido-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-14,16-diazido-5-(azidomethyl)-10-phenyl-6,7-bis(phenylmethoxy)-2,4,9,11-tetraoxatricyclo[10.4.0.03,8]hexadecane is sourced from PubChem (CID 71527533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).