[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate

C75H66Cl5NO25 — CID 71618606

IUPAC[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O[C@@H](O[C@H]3[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](OC(=O)c4ccc(Cl)cc4)[C@H](OCc4ccccc4)O[C@@H]3COC(=O)c3ccc(Cl)cc3)[C@@H]2OC(=O)c2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C75H66Cl5NO25/c1-39(82)81-58-62(97-42(4)85)59(96-41(3)84)55(36-92-40(2)83)98-73(58)106-64-60(101-69(88)44-13-9-6-10-14-44)56(37-93-67(86)45-15-25-50(76)26-16-45)100-75(66(64)104-72(91)49-23-33-54(80)34-24-49)105-61-57(38-94-68(87)46-17-27-51(77)28-18-46)99-74(95-35-43-11-7-5-8-12-43)65(103-71(90)48-21-31-53(79)32-22-48)63(61)102-70(89)47-19-29-52(78)30-20-47/h5-34,55-66,73-75H,35-38H2,1-4H3,(H,81,82)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65-,66-,73+,74-,75+/m1/s1
InChIKeyLIPCMODXBJPGJF-GFDAPIPLSA-N
MW1558.60 g/mol
LogP10.96
Rot. Bonds26

About [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate (PubChem CID 71618606) has the molecular formula C75H66Cl5NO25 and a molecular weight of 1558.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
PubChem CID71618606
Molecular FormulaC75H66Cl5NO25
Molecular Weight1558.60 g/mol
Exact Mass1555.24
IUPAC Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O[C@@H](O[C@H]3[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](OC(=O)c4ccc(Cl)cc4)[C@H](OCc4ccccc4)O[C@@H]3COC(=O)c3ccc(Cl)cc3)[C@@H]2OC(=O)c2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C75H66Cl5NO25/c1-39(82)81-58-62(97-42(4)85)59(96-41(3)84)55(36-92-40(2)83)98-73(58)106-64-60(101-69(88)44-13-9-6-10-14-44)56(37-93-67(86)45-15-25-50(76)26-16-45)100-75(66(64)104-72(91)49-23-33-54(80)34-24-49)105-61-57(38-94-68(87)46-17-27-51(77)28-18-46)99-74(95-35-43-11-7-5-8-12-43)65(103-71(90)48-21-31-53(79)32-22-48)63(61)102-70(89)47-19-29-52(78)30-20-47/h5-34,55-66,73-75H,35-38H2,1-4H3,(H,81,82)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65-,66-,73+,74-,75+/m1/s1
InChIKeyLIPCMODXBJPGJF-GFDAPIPLSA-N
XLogP10.96
TPSA321.18 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.60
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 90352140
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate (CID 71618606) is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O[C@@H](O[C@H]3[C@H](OC(=O)c4ccc(Cl)cc4)[C@@H](OC(=O)c4ccc(Cl)cc4)[C@H](OCc4ccccc4)O[C@@H]3COC(=O)c3ccc(Cl)cc3)[C@@H]2OC(=O)c2ccc(Cl)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is LIPCMODXBJPGJF-GFDAPIPLSA-N. The full InChI is InChI=1S/C75H66Cl5NO25/c1-39(82)81-58-62(97-42(4)85)59(96-41(3)84)55(36-92-40(2)83)98-73(58)106-64-60(101-69(88)44-13-9-6-10-14-44)56(37-93-67(86)45-15-25-50(76)26-16-45)100-75(66(64)104-72(91)49-23-33-54(80)34-24-49)105-61-57(38-94-68(87)46-17-27-51(77)28-18-46)99-74(95-35-43-11-7-5-8-12-43)65(103-71(90)48-21-31-53(79)32-22-48)63(61)102-70(89)47-19-29-52(78)30-20-47/h5-34,55-66,73-75H,35-38H2,1-4H3,(H,81,82)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65-,66-,73+,74-,75+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate?
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 1558.60 g/mol, XLogP of 10.96, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 71618606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).