methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate

C44H60O30 — CID 162990313

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@H](OC)[C@H]3OC(C)=O)O[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3/t27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39-,40+,42+,43-,44-/m1/s1
InChIKeyJJJCKNDXTIUCSC-AGUDDDMZSA-N
MW1068.93 g/mol
LogP-1.74
Rot. Bonds21

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 162990313) has the molecular formula C44H60O30 and a molecular weight of 1068.93 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate
PubChem CID162990313
Molecular FormulaC44H60O30
Molecular Weight1068.93 g/mol
Exact Mass1068.32
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@H](OC)[C@H]3OC(C)=O)O[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3/t27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39-,40+,42+,43-,44-/m1/s1
InChIKeyJJJCKNDXTIUCSC-AGUDDDMZSA-N
XLogP-1.74
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.93
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate (CID 162990313) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O[C@H](OC)[C@H]3OC(C)=O)O[C@H]([C@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate?
The InChIKey is JJJCKNDXTIUCSC-AGUDDDMZSA-N. The full InChI is InChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3/t27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39-,40+,42+,43-,44-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate has a molecular weight of 1068.93 g/mol, XLogP of -1.74, 21 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-6-methoxyoxan-4-yl]oxy-6-[(1S)-1,2-diacetyloxyethyl]oxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162990313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).