(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol

C63H73N3O15 — CID 130289568

IUPAC(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
SMILESCC1C(OCc2ccccc2)[C@H](OCCN=[N+]=[N-])O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C63H73N3O15/c1-43-56(51(41-71-35-45-22-10-3-11-23-45)78-61(73-33-32-65-66-64)57(43)74-37-47-26-14-5-15-27-47)80-63-60(76-39-49-30-18-7-19-31-49)55(69)58(52(79-63)42-72-36-46-24-12-4-13-25-46)81-62-59(75-38-48-28-16-6-17-29-48)54(68)53(67)50(77-62)40-70-34-44-20-8-2-9-21-44/h2-31,43,50-63,67-69H,32-42H2,1H3/t43?,50?,51-,52?,53-,54-,55-,56-,57?,58-,59?,60?,61+,62+,63-/m0/s1
InChIKeyXPAQDHHZQGWLMU-UHRZYVQXSA-N
MW1112.28 g/mol
LogP8.38
Rot. Bonds29

About (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol

(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol (PubChem CID 130289568) has the molecular formula C63H73N3O15 and a molecular weight of 1112.28 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
PubChem CID130289568
Molecular FormulaC63H73N3O15
Molecular Weight1112.28 g/mol
Exact Mass1111.50
IUPAC Name(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
SMILESCC1C(OCc2ccccc2)[C@H](OCCN=[N+]=[N-])O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C63H73N3O15/c1-43-56(51(41-71-35-45-22-10-3-11-23-45)78-61(73-33-32-65-66-64)57(43)74-37-47-26-14-5-15-27-47)80-63-60(76-39-49-30-18-7-19-31-49)55(69)58(52(79-63)42-72-36-46-24-12-4-13-25-46)81-62-59(75-38-48-28-16-6-17-29-48)54(68)53(67)50(77-62)40-70-34-44-20-8-2-9-21-44/h2-31,43,50-63,67-69H,32-42H2,1H3/t43?,50?,51-,52?,53-,54-,55-,56-,57?,58-,59?,60?,61+,62+,63-/m0/s1
InChIKeyXPAQDHHZQGWLMU-UHRZYVQXSA-N
XLogP8.38
TPSA220.21 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.28
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4-[(2R,5S)-6-ethyl-3-[(2S,4R,5S)-6-ethyl-3,4-dimethyl-5-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2-[[(2S,4S,5R)-4-[(2R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-2-yl]oxymethyl]-5-methyloxan-3-ol
CID 160969851
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332921
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2R,3S,4R,5S,6R)-2-hydroperoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 102260445

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The IUPAC name of (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol (CID 130289568) is (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The canonical SMILES for (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol is CC1C(OCc2ccccc2)[C@H](OCCN=[N+]=[N-])O[C@@H](COCc2ccccc2)[C@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)[C@H](O)C1OCc1ccccc1.
What is the InChIKey of (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The InChIKey is XPAQDHHZQGWLMU-UHRZYVQXSA-N. The full InChI is InChI=1S/C63H73N3O15/c1-43-56(51(41-71-35-45-22-10-3-11-23-45)78-61(73-33-32-65-66-64)57(43)74-37-47-26-14-5-15-27-47)80-63-60(76-39-49-30-18-7-19-31-49)55(69)58(52(79-63)42-72-36-46-24-12-4-13-25-46)81-62-59(75-38-48-28-16-6-17-29-48)54(68)53(67)50(77-62)40-70-34-44-20-8-2-9-21-44/h2-31,43,50-63,67-69H,32-42H2,1H3/t43?,50?,51-,52?,53-,54-,55-,56-,57?,58-,59?,60?,61+,62+,63-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol has a molecular weight of 1112.28 g/mol, XLogP of 8.38, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 130289568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).