methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate

C55H68Cl3NO27 — CID 11528266

IUPACmethyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OCCCCCCNC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC
InChIInChI=1S/C55H68Cl3NO27/c1-28(60)76-38-36(82-51(45(80-32(5)64)41(38)78-30(3)62)72-24-18-10-9-17-23-59-54(69)75-27-55(56,57)58)25-73-52-46(81-33(6)65)42(79-31(4)63)39(77-29(2)61)37(83-52)26-74-53-47(85-49(67)35-21-15-12-16-22-35)43(40(70-7)44(86-53)50(68)71-8)84-48(66)34-19-13-11-14-20-34/h11-16,19-22,36-47,51-53H,9-10,17-18,23-27H2,1-8H3,(H,59,69)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,51-,52-,53-/m1/s1
InChIKeyPIZGBWCOGARFEC-LMJQOJHOSA-N
MW1281.49 g/mol
LogP4.10
Rot. Bonds27

About methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 11528266) has the molecular formula C55H68Cl3NO27 and a molecular weight of 1281.49 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
PubChem CID11528266
Molecular FormulaC55H68Cl3NO27
Molecular Weight1281.49 g/mol
Exact Mass1279.30
IUPAC Namemethyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OCCCCCCNC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC
InChIInChI=1S/C55H68Cl3NO27/c1-28(60)76-38-36(82-51(45(80-32(5)64)41(38)78-30(3)62)72-24-18-10-9-17-23-59-54(69)75-27-55(56,57)58)25-73-52-46(81-33(6)65)42(79-31(4)63)39(77-29(2)61)37(83-52)26-74-53-47(85-49(67)35-21-15-12-16-22-35)43(40(70-7)44(86-53)50(68)71-8)84-48(66)34-19-13-11-14-20-34/h11-16,19-22,36-47,51-53H,9-10,17-18,23-27H2,1-8H3,(H,59,69)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,51-,52-,53-/m1/s1
InChIKeyPIZGBWCOGARFEC-LMJQOJHOSA-N
XLogP4.10
TPSA339.64 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-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

Related Compounds

methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
CID 101013654
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 101013653
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-3-benzoyloxy-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-2-methoxycarbonyloxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxyoxane-2-carboxylate
CID 54763055
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
methyl (3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814831
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 58536869
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate (CID 11528266) is methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OCCCCCCNC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate?
The InChIKey is PIZGBWCOGARFEC-LMJQOJHOSA-N. The full InChI is InChI=1S/C55H68Cl3NO27/c1-28(60)76-38-36(82-51(45(80-32(5)64)41(38)78-30(3)62)72-24-18-10-9-17-23-59-54(69)75-27-55(56,57)58)25-73-52-46(81-33(6)65)42(79-31(4)63)39(77-29(2)61)37(83-52)26-74-53-47(85-49(67)35-21-15-12-16-22-35)43(40(70-7)44(86-53)50(68)71-8)84-48(66)34-19-13-11-14-20-34/h11-16,19-22,36-47,51-53H,9-10,17-18,23-27H2,1-8H3,(H,59,69)/t36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,51-,52-,53-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 1281.49 g/mol, XLogP of 4.10, 27 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 11528266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).