[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C57H99N3O18 — CID 161031138

IUPAC[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCN=[N+]=[N-])[C@@H](C)C(C)[C@@H]1O[C@@H]1OC(CC)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3OC(C)=O)[C@H]2OC(C)=O)C(C)[C@@H]1C
InChIInChI=1S/C57H99N3O18/c1-18-38-26(6)29(9)47(66-36(16)62)54(68-38)76-48-30(10)27(7)39(19-2)69-55(48)77-49-31(11)28(8)40(20-3)70-56(49)78-50-44(64)43(25-61)73-57(51(50)67-37(17)63)75-46-33(13)35(15)53(72-42(46)22-5)74-45-32(12)34(14)52(71-41(45)21-4)65-24-23-59-60-58/h26-35,38-57,61,64H,18-25H2,1-17H3/t26-,27-,28-,29?,30?,31?,32?,33?,34-,35-,38-,39-,40-,41?,42?,43?,44+,45-,46-,47?,48?,49?,50?,51+,52+,53-,54+,55+,56+,57-/m0/s1
InChIKeyTZQAWFORZSODEP-TZYRWKJDSA-N
MW1114.42 g/mol
LogP8.22
Rot. Bonds22

About [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 161031138) has the molecular formula C57H99N3O18 and a molecular weight of 1114.42 g/mol. Its IUPAC name is [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID161031138
Molecular FormulaC57H99N3O18
Molecular Weight1114.42 g/mol
Exact Mass1113.69
IUPAC Name[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](OCCN=[N+]=[N-])[C@@H](C)C(C)[C@@H]1O[C@@H]1OC(CC)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3OC(C)=O)[C@H]2OC(C)=O)C(C)[C@@H]1C
InChIInChI=1S/C57H99N3O18/c1-18-38-26(6)29(9)47(66-36(16)62)54(68-38)76-48-30(10)27(7)39(19-2)69-55(48)77-49-31(11)28(8)40(20-3)70-56(49)78-50-44(64)43(25-61)73-57(51(50)67-37(17)63)75-46-33(13)35(15)53(72-42(46)22-5)74-45-32(12)34(14)52(71-41(45)21-4)65-24-23-59-60-58/h26-35,38-57,61,64H,18-25H2,1-17H3/t26-,27-,28-,29?,30?,31?,32?,33?,34-,35-,38-,39-,40-,41?,42?,43?,44+,45-,46-,47?,48?,49?,50?,51+,52+,53-,54+,55+,56+,57-/m0/s1
InChIKeyTZQAWFORZSODEP-TZYRWKJDSA-N
XLogP8.22
TPSA252.58 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.42
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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 [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] 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

[2-[2-(2-azidoethoxy)ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;2-[2-(2-azidoethoxy)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
CID 158295958
[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
CID 174093639
[(3R,4S,6S)-6-[(3S,4R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-6-(2-azidoethoxy)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-6-(2-bromoethoxy)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-azido-6-ethyl-3,4,5-trimethyloxane;(2S,4S,5S)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6R)-6-azido-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;[(4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl] acetate;(4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4S,6S)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 159841266
(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
[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 59172568
[(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 90360104
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59101140
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
CID 130327848
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 118546671

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 161031138) is [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](OCCN=[N+]=[N-])[C@@H](C)C(C)[C@@H]1O[C@@H]1OC(CC)[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3O[C@H]3O[C@@H](CC)[C@@H](C)C(C)C3OC(C)=O)[C@H]2OC(C)=O)C(C)[C@@H]1C.
What is the InChIKey of [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is TZQAWFORZSODEP-TZYRWKJDSA-N. The full InChI is InChI=1S/C57H99N3O18/c1-18-38-26(6)29(9)47(66-36(16)62)54(68-38)76-48-30(10)27(7)39(19-2)69-55(48)77-49-31(11)28(8)40(20-3)70-56(49)78-50-44(64)43(25-61)73-57(51(50)67-37(17)63)75-46-33(13)35(15)53(72-42(46)22-5)74-45-32(12)34(14)52(71-41(45)21-4)65-24-23-59-60-58/h26-35,38-57,61,64H,18-25H2,1-17H3/t26-,27-,28-,29?,30?,31?,32?,33?,34-,35-,38-,39-,40-,41?,42?,43?,44+,45-,46-,47?,48?,49?,50?,51+,52+,53-,54+,55+,56+,57-/m0/s1.
What are the key properties of [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1114.42 g/mol, XLogP of 8.22, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 161031138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).