[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate

C54H76O13 — CID 88933458

IUPAC[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@H](OC)C(C)[C@H]2C)O[C@@H](Cc2ccccc2)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](O[C@@H]2OC(Cc3ccccc3)[C@@H](O)C(C)C2C)C(C)C1C
InChIInChI=1S/C54H76O13/c1-31-34(4)52(61-42(46(31)56)26-39-20-14-11-15-21-39)65-48-33(3)36(6)53(64-45(48)30-60-38(8)55)67-50-43(27-40-22-16-12-17-23-40)62-54(37(7)49(50)57-9)66-47-32(2)35(5)51(58-10)63-44(47)29-59-28-41-24-18-13-19-25-41/h11-25,31-37,42-54,56H,26-30H2,1-10H3/t31?,32-,33?,34?,35?,36?,37?,42?,43+,44?,45+,46+,47+,48+,49?,50-,51+,52+,53-,54+/m1/s1
InChIKeyCJQUZUCDLVFHKM-PZKMBBDUSA-N
MW933.19 g/mol
LogP7.78
Rot. Bonds18

About [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate

[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 88933458) has the molecular formula C54H76O13 and a molecular weight of 933.19 g/mol. Its IUPAC name is [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID88933458
Molecular FormulaC54H76O13
Molecular Weight933.19 g/mol
Exact Mass932.53
IUPAC Name[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@H](OC)C(C)[C@H]2C)O[C@@H](Cc2ccccc2)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](O[C@@H]2OC(Cc3ccccc3)[C@@H](O)C(C)C2C)C(C)C1C
InChIInChI=1S/C54H76O13/c1-31-34(4)52(61-42(46(31)56)26-39-20-14-11-15-21-39)65-48-33(3)36(6)53(64-45(48)30-60-38(8)55)67-50-43(27-40-22-16-12-17-23-40)62-54(37(7)49(50)57-9)66-47-32(2)35(5)51(58-10)63-44(47)29-59-28-41-24-18-13-19-25-41/h11-25,31-37,42-54,56H,26-30H2,1-10H3/t31?,32-,33?,34?,35?,36?,37?,42?,43+,44?,45+,46+,47+,48+,49?,50-,51+,52+,53-,54+/m1/s1
InChIKeyCJQUZUCDLVFHKM-PZKMBBDUSA-N
XLogP7.78
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.19
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate 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

[(2R,3S,6R)-6-[(2S,3S,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4S,6S)-6-[(2S,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2-benzyl-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
CID 123751952
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908829
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908501
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 10749098
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(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
[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate
CID 158676536

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate (CID 88933458) is [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate is COC1C(C)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@H](OC)C(C)[C@H]2C)O[C@@H](Cc2ccccc2)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](O[C@@H]2OC(Cc3ccccc3)[C@@H](O)C(C)C2C)C(C)C1C.
What is the InChIKey of [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is CJQUZUCDLVFHKM-PZKMBBDUSA-N. The full InChI is InChI=1S/C54H76O13/c1-31-34(4)52(61-42(46(31)56)26-39-20-14-11-15-21-39)65-48-33(3)36(6)53(64-45(48)30-60-38(8)55)67-50-43(27-40-22-16-12-17-23-40)62-54(37(7)49(50)57-9)66-47-32(2)35(5)51(58-10)63-44(47)29-59-28-41-24-18-13-19-25-41/h11-25,31-37,42-54,56H,26-30H2,1-10H3/t31?,32-,33?,34?,35?,36?,37?,42?,43+,44?,45+,46+,47+,48+,49?,50-,51+,52+,53-,54+/m1/s1.
What are the key properties of [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate?
[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 933.19 g/mol, XLogP of 7.78, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 88933458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).