[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

C93H139N7O29 — CID 174069262

IUPAC[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C93H139N7O29/c1-59-83(96-62(4)101)90(127-77(56-120-65(7)104)86(59)124-68(10)107)117-52-27-18-15-24-35-80(111)94-46-30-48-99(82(113)37-26-17-20-29-54-119-92-85(98-64(6)103)61(3)88(126-70(12)109)79(129-92)58-122-67(9)106)50-32-51-100(89(114)76(110)55-123-93(71-33-22-21-23-34-71,72-38-42-74(115-13)43-39-72)73-40-44-75(116-14)45-41-73)49-31-47-95-81(112)36-25-16-19-28-53-118-91-84(97-63(5)102)60(2)87(125-69(11)108)78(128-91)57-121-66(8)105/h21-23,33-34,38-45,59-61,76-79,83-88,90-92,110H,15-20,24-32,35-37,46-58H2,1-14H3,(H,94,111)(H,95,112)(H,96,101)(H,97,102)(H,98,103)/t59-,60-,61-,76?,77?,78?,79?,83?,84?,85?,86-,87-,88-,90-,91-,92-/m1/s1
InChIKeyQPNBHYKXBWABSR-LTIKGZSVSA-N
MW1819.15 g/mol
LogP7.42
Rot. Bonds57

About [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 174069262) has the molecular formula C93H139N7O29 and a molecular weight of 1819.15 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
PubChem CID174069262
Molecular FormulaC93H139N7O29
Molecular Weight1819.15 g/mol
Exact Mass1817.96
IUPAC Name[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C93H139N7O29/c1-59-83(96-62(4)101)90(127-77(56-120-65(7)104)86(59)124-68(10)107)117-52-27-18-15-24-35-80(111)94-46-30-48-99(82(113)37-26-17-20-29-54-119-92-85(98-64(6)103)61(3)88(126-70(12)109)79(129-92)58-122-67(9)106)50-32-51-100(89(114)76(110)55-123-93(71-33-22-21-23-34-71,72-38-42-74(115-13)43-39-72)73-40-44-75(116-14)45-41-73)49-31-47-95-81(112)36-25-16-19-28-53-118-91-84(97-63(5)102)60(2)87(125-69(11)108)78(128-91)57-121-66(8)105/h21-23,33-34,38-45,59-61,76-79,83-88,90-92,110H,15-20,24-32,35-37,46-58H2,1-14H3,(H,94,111)(H,95,112)(H,96,101)(H,97,102)(H,98,103)/t59-,60-,61-,76?,77?,78?,79?,83?,84?,85?,86-,87-,88-,90-,91-,92-/m1/s1
InChIKeyQPNBHYKXBWABSR-LTIKGZSVSA-N
XLogP7.42
TPSA447.22 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds57
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001819.15
LogP ≤ 57.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate 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

[(3R,4R,6R)-5-acetamido-6-[5-[2-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethylamino]-5-oxopentoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;[(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]ethyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]ethyl]amino]ethylamino]-5-oxopentoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate;N,N-diethylethanamine;2-hydroxybutanoic acid;methane;oxolane-2,5-dione;bis(vanadium)
CID 158890952
CID 158847313
CID 158847313
4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 166057597
CID 163757641
CID 163757641
CID 167601213
CID 167601213
CID 159661092
CID 159661092
[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
CID 157369699
[1-[4-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl] 4-oxopentanoate;4-[1-[4-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
CID 167673036
[5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161208274
4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
CID 159545158
[(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155454828
[5-acetamido-6-[14-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxytetradecoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[5-acetamido-6-(13,14-dihydroxytetradecoxy)-3,4-dimethyloxan-2-yl]methyl acetate;methane;molecular hydrogen
CID 167660185

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (CID 174069262) is [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is COc1ccc(C(OCC(O)C(=O)N(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is QPNBHYKXBWABSR-LTIKGZSVSA-N. The full InChI is InChI=1S/C93H139N7O29/c1-59-83(96-62(4)101)90(127-77(56-120-65(7)104)86(59)124-68(10)107)117-52-27-18-15-24-35-80(111)94-46-30-48-99(82(113)37-26-17-20-29-54-119-92-85(98-64(6)103)61(3)88(126-70(12)109)79(129-92)58-122-67(9)106)50-32-51-100(89(114)76(110)55-123-93(71-33-22-21-23-34-71,72-38-42-74(115-13)43-39-72)73-40-44-75(116-14)45-41-73)49-31-47-95-81(112)36-25-16-19-28-53-118-91-84(97-63(5)102)60(2)87(125-69(11)108)78(128-91)57-121-66(8)105/h21-23,33-34,38-45,59-61,76-79,83-88,90-92,110H,15-20,24-32,35-37,46-58H2,1-14H3,(H,94,111)(H,95,112)(H,96,101)(H,97,102)(H,98,103)/t59-,60-,61-,76?,77?,78?,79?,83?,84?,85?,86-,87-,88-,90-,91-,92-/m1/s1.
What are the key properties of [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1819.15 g/mol, XLogP of 7.42, 57 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-5-acetamido-6-[7-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanoyl]amino]propyl]amino]propylamino]-7-oxoheptoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 174069262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).