[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol

C61H83N3O12 — CID 174346704

IUPAC[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
SMILESCC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@H]3C)OC(C)(CO)[C@H]2C)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C61H83N3O12/c1-10-48-38(3)40(5)53(67-33-45-26-18-13-19-27-45)58(70-48)74-54-41(6)39(4)49(11-2)71-59(54)75-55-43(8)61(9,37-65)76-60(56(55)68-34-46-28-20-14-21-29-46)73-52-42(7)51(63-64-62)57(69-35-47-30-22-15-23-31-47)72-50(52)36-66-32-44-24-16-12-17-25-44/h12-31,38-43,48-60,65H,10-11,32-37H2,1-9H3/t38-,39-,40?,41?,42+,43-,48-,49-,50?,51?,52-,53?,54?,55-,56?,57+,58+,59+,60+,61?/m0/s1
InChIKeyOUQMZBNHCAPQJL-LEFPHOOHSA-N
MW1050.34 g/mol
LogP11.34
Rot. Bonds23

About [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol

[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol (PubChem CID 174346704) has the molecular formula C61H83N3O12 and a molecular weight of 1050.34 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
PubChem CID174346704
Molecular FormulaC61H83N3O12
Molecular Weight1050.34 g/mol
Exact Mass1049.60
IUPAC Name[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
SMILESCC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@H]3C)OC(C)(CO)[C@H]2C)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C61H83N3O12/c1-10-48-38(3)40(5)53(67-33-45-26-18-13-19-27-45)58(70-48)74-54-41(6)39(4)49(11-2)71-59(54)75-55-43(8)61(9,37-65)76-60(56(55)68-34-46-28-20-14-21-29-46)73-52-42(7)51(63-64-62)57(69-35-47-30-22-15-23-31-47)72-50(52)36-66-32-44-24-16-12-17-25-44/h12-31,38-43,48-60,65H,10-11,32-37H2,1-9H3/t38-,39-,40?,41?,42+,43-,48-,49-,50?,51?,52-,53?,54?,55-,56?,57+,58+,59+,60+,61?/m0/s1
InChIKeyOUQMZBNHCAPQJL-LEFPHOOHSA-N
XLogP11.34
TPSA170.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.34
LogP ≤ 511.34
H-Bond Donors ≤ 51
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 [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol 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

[(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
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360
(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-ol
CID 58030359
[(3S,4S,6R)-6-[(3S,4R,6R)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 147830955
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174346671
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
(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
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 118551276
3-[3-azido-5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 140502709

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol?
The IUPAC name of [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol (CID 174346704) is [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol.
What is the SMILES notation for [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol?
The canonical SMILES for [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol is CC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(N=[N+]=[N-])[C@H]3C)OC(C)(CO)[C@H]2C)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol?
The InChIKey is OUQMZBNHCAPQJL-LEFPHOOHSA-N. The full InChI is InChI=1S/C61H83N3O12/c1-10-48-38(3)40(5)53(67-33-45-26-18-13-19-27-45)58(70-48)74-54-41(6)39(4)49(11-2)71-59(54)75-55-43(8)61(9,37-65)76-60(56(55)68-34-46-28-20-14-21-29-46)73-52-42(7)51(63-64-62)57(69-35-47-30-22-15-23-31-47)72-50(52)36-66-32-44-24-16-12-17-25-44/h12-31,38-43,48-60,65H,10-11,32-37H2,1-9H3/t38-,39-,40?,41?,42+,43-,48-,49-,50?,51?,52-,53?,54?,55-,56?,57+,58+,59+,60+,61?/m0/s1.
What are the key properties of [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol?
[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol has a molecular weight of 1050.34 g/mol, XLogP of 11.34, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol is sourced from PubChem (CID 174346704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).