[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C106H163NO42Si2 — CID 162119551

IUPAC[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCc3ccccc3)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C.CC(C)O[C@@H]1OC(C(=O)OCc2cccc(N(C)C)c2)[C@@H](OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.Cc1ccc(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C37H56O14.C35H55NO14Si.C34H52O14Si/c1-19(2)16-23-24(37(23,7)8)18-47-33(42)31-29(25(38)28(41)36(51-31)49-21(5)6)44-14-15-45-35-27(40)26(39)30(48-20(3)4)32(50-35)34(43)46-17-22-12-10-9-11-13-22;1-20(2)47-29-25(38)26(39)34(49-31(29)32(41)44-14-11-17-51(7,8)9)45-16-15-43-28-24(37)27(40)35(48-21(3)4)50-30(28)33(42)46-19-22-12-10-13-23(18-22)36(5)6;1-19(2)45-28-24(36)25(37)33(47-30(28)31(39)42-14-9-17-49(6,7)8)43-16-15-41-27-23(35)26(38)34(46-20(3)4)48-29(27)32(40)44-18-22-12-10-21(5)11-13-22/h9-13,16,20-21,23-32,35-36,38-41H,14-15,17-18H2,1-8H3;10,12-13,18,20-21,24-31,34-35,37-40H,14-16,19H2,1-9H3;10-13,19-20,23-30,33-38H,14-16,18H2,1-8H3/t23?,24?,25-,26-,27+,28+,29+,30+,31?,32?,35-,36-;24-,25-,26+,27+,28+,29+,30?,31?,34-,35-;23-,24-,25+,26+,27+,28+,29?,30?,33-,34-/m111/s1
InChIKeyZHFNYHLUXRXELZ-IQHSHXGOSA-N
MW2179.61 g/mol
LogP3.73
Rot. Bonds45

About [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 162119551) has the molecular formula C106H163NO42Si2 and a molecular weight of 2179.61 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
PubChem CID162119551
Molecular FormulaC106H163NO42Si2
Molecular Weight2179.61 g/mol
Exact Mass2178.02
IUPAC Name[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCc3ccccc3)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C.CC(C)O[C@@H]1OC(C(=O)OCc2cccc(N(C)C)c2)[C@@H](OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.Cc1ccc(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C37H56O14.C35H55NO14Si.C34H52O14Si/c1-19(2)16-23-24(37(23,7)8)18-47-33(42)31-29(25(38)28(41)36(51-31)49-21(5)6)44-14-15-45-35-27(40)26(39)30(48-20(3)4)32(50-35)34(43)46-17-22-12-10-9-11-13-22;1-20(2)47-29-25(38)26(39)34(49-31(29)32(41)44-14-11-17-51(7,8)9)45-16-15-43-28-24(37)27(40)35(48-21(3)4)50-30(28)33(42)46-19-22-12-10-13-23(18-22)36(5)6;1-19(2)45-28-24(36)25(37)33(47-30(28)31(39)42-14-9-17-49(6,7)8)43-16-15-41-27-23(35)26(38)34(46-20(3)4)48-29(27)32(40)44-18-22-12-10-21(5)11-13-22/h9-13,16,20-21,23-32,35-36,38-41H,14-15,17-18H2,1-8H3;10,12-13,18,20-21,24-31,34-35,37-40H,14-16,19H2,1-9H3;10-13,19-20,23-30,33-38H,14-16,18H2,1-8H3/t23?,24?,25-,26-,27+,28+,29+,30+,31?,32?,35-,36-;24-,25-,26+,27+,28+,29+,30?,31?,34-,35-;23-,24-,25+,26+,27+,28+,29?,30?,33-,34-/m111/s1
InChIKeyZHFNYHLUXRXELZ-IQHSHXGOSA-N
XLogP3.73
TPSA569.94 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds45
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.61
LogP ≤ 53.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-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

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 158307382
benzyl (3S,4R)-6-[2-[2-[(3S,4R,5S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-6-(2-ethoxypropan-2-yl)-4,5-dihydroxyoxan-3-yl]oxyethoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 118699904
(4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 118698085
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 160717684
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 46782028
benzyl (2R,3S,4S,5S,6S)-6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 95710409
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
[(2R,3R,4S,5S)-4-hydroxy-3-pentan-3-yloxy-5-phenylmethoxyoxolan-2-yl]methyl acetate
CID 102343132
benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 174010317

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The IUPAC name of [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 162119551) is [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.
What is the SMILES notation for [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The canonical SMILES for [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is CC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCc3ccccc3)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C.CC(C)O[C@@H]1OC(C(=O)OCc2cccc(N(C)C)c2)[C@@H](OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.Cc1ccc(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC#C[Si](C)(C)C)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The InChIKey is ZHFNYHLUXRXELZ-IQHSHXGOSA-N. The full InChI is InChI=1S/C37H56O14.C35H55NO14Si.C34H52O14Si/c1-19(2)16-23-24(37(23,7)8)18-47-33(42)31-29(25(38)28(41)36(51-31)49-21(5)6)44-14-15-45-35-27(40)26(39)30(48-20(3)4)32(50-35)34(43)46-17-22-12-10-9-11-13-22;1-20(2)47-29-25(38)26(39)34(49-31(29)32(41)44-14-11-17-51(7,8)9)45-16-15-43-28-24(37)27(40)35(48-21(3)4)50-30(28)33(42)46-19-22-12-10-13-23(18-22)36(5)6;1-19(2)45-28-24(36)25(37)33(47-30(28)31(39)42-14-9-17-49(6,7)8)43-16-15-41-27-23(35)26(38)34(46-20(3)4)48-29(27)32(40)44-18-22-12-10-21(5)11-13-22/h9-13,16,20-21,23-32,35-36,38-41H,14-15,17-18H2,1-8H3;10,12-13,18,20-21,24-31,34-35,37-40H,14-16,19H2,1-9H3;10-13,19-20,23-30,33-38H,14-16,18H2,1-8H3/t23?,24?,25-,26-,27+,28+,29+,30+,31?,32?,35-,36-;24-,25-,26+,27+,28+,29+,30?,31?,34-,35-;23-,24-,25+,26+,27+,28+,29?,30?,33-,34-/m111/s1.
What are the key properties of [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 2179.61 g/mol, XLogP of 3.73, 45 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 162119551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).