[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate

C88H96N2O35 — CID 177402689

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H](OC5OC(C)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)[C@H]4O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C88H96N2O35/c1-44-66(110-50(7)94)74(76(114-54(11)98)86(107-44)115-61-40-38-60(104-12)39-41-61)123-84-65(90-48(5)92)72(113-53(10)97)70(63(117-84)43-106-79(99)55-28-18-13-19-29-55)122-88-78(125-85-64(89-47(4)91)71(112-52(9)96)69(111-51(8)95)62(116-85)42-105-49(6)93)75(68(46(3)109-88)119-81(101)57-32-22-15-23-33-57)124-87-77(121-83(103)59-36-26-17-27-37-59)73(120-82(102)58-34-24-16-25-35-58)67(45(2)108-87)118-80(100)56-30-20-14-21-31-56/h13-41,44-46,62-78,84-88H,42-43H2,1-12H3,(H,89,91)(H,90,92)/t44-,45?,46-,62+,63+,64-,65+,66-,67?,68-,69+,70+,71+,72+,73?,74+,75+,76+,77?,78+,84-,85+,86-,87?,88-/m0/s1
InChIKeyQBDVOCAHRWZSDB-PVWPVMAHSA-N
MW1741.71 g/mol
LogP6.29
Rot. Bonds31

About [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 177402689) has the molecular formula C88H96N2O35 and a molecular weight of 1741.71 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID177402689
Molecular FormulaC88H96N2O35
Molecular Weight1741.71 g/mol
Exact Mass1740.58
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H](OC5OC(C)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)[C@H]4O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C88H96N2O35/c1-44-66(110-50(7)94)74(76(114-54(11)98)86(107-44)115-61-40-38-60(104-12)39-41-61)123-84-65(90-48(5)92)72(113-53(10)97)70(63(117-84)43-106-79(99)55-28-18-13-19-29-55)122-88-78(125-85-64(89-47(4)91)71(112-52(9)96)69(111-51(8)95)62(116-85)42-105-49(6)93)75(68(46(3)109-88)119-81(101)57-32-22-15-23-33-57)124-87-77(121-83(103)59-36-26-17-27-37-59)73(120-82(102)58-34-24-16-25-35-58)67(45(2)108-87)118-80(100)56-30-20-14-21-31-56/h13-41,44-46,62-78,84-88H,42-43H2,1-12H3,(H,89,91)(H,90,92)/t44-,45?,46-,62+,63+,64-,65+,66-,67?,68-,69+,70+,71+,72+,73?,74+,75+,76+,77?,78+,84-,85+,86-,87?,88-/m0/s1
InChIKeyQBDVOCAHRWZSDB-PVWPVMAHSA-N
XLogP6.29
TPSA449.03 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate 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

[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetamido-4-acetyloxy-3-benzoyloxyoxan-2-yl]methyl benzoate
CID 102449202
[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 15173467
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(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
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 10653886
[(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
[(2R,3R,4R,5S,6R)-3-acetamido-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 102389941

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate (CID 177402689) is [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate is COc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H](OC5OC(C)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)[C@H]4O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4NC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is QBDVOCAHRWZSDB-PVWPVMAHSA-N. The full InChI is InChI=1S/C88H96N2O35/c1-44-66(110-50(7)94)74(76(114-54(11)98)86(107-44)115-61-40-38-60(104-12)39-41-61)123-84-65(90-48(5)92)72(113-53(10)97)70(63(117-84)43-106-79(99)55-28-18-13-19-29-55)122-88-78(125-85-64(89-47(4)91)71(112-52(9)96)69(111-51(8)95)62(116-85)42-105-49(6)93)75(68(46(3)109-88)119-81(101)57-32-22-15-23-33-57)124-87-77(121-83(103)59-36-26-17-27-37-59)73(120-82(102)58-34-24-16-25-35-58)67(45(2)108-87)118-80(100)56-30-20-14-21-31-56/h13-41,44-46,62-78,84-88H,42-43H2,1-12H3,(H,89,91)(H,90,92)/t44-,45?,46-,62+,63+,64-,65+,66-,67?,68-,69+,70+,71+,72+,73?,74+,75+,76+,77?,78+,84-,85+,86-,87?,88-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1741.71 g/mol, XLogP of 6.29, 31 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 177402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).