[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide

C118H155N7O36 — CID 159680900

IUPAC[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide
SMILESCC(=O)NCNCCCOCCOCCOCCCNC(=O)O[C@H]1C(=O)C2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)NCO.CC(=O)O[C@@]12COC1C[C@H](O)C1(C)C(=O)[C@H](OCCCCOCCOCCOCCCN)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C59H76N4O18.C56H72N2O16.C3H7NO2/c1-36-42(78-54(71)47(67)46(39-18-10-7-11-19-39)63-52(69)40-20-12-8-13-21-40)33-59(73)51(80-53(70)41-22-14-9-15-23-41)49-57(6,43(66)32-44-58(49,34-77-44)81-38(3)65)50(68)48(45(36)56(59,4)5)79-55(72)61-25-17-27-75-29-31-76-30-28-74-26-16-24-60-35-62-37(2)64;1-35-40(72-52(65)45(61)44(37-18-9-6-10-19-37)58-50(63)38-20-11-7-12-21-38)33-56(66)49(73-51(64)39-22-13-8-14-23-39)47-54(5,41(60)32-42-55(47,34-71-42)74-36(2)59)48(62)46(43(35)53(56,3)4)70-27-16-15-25-67-28-30-69-31-29-68-26-17-24-57;1-3(6)4-2-5/h7-15,18-23,42-44,46-49,51,60,66-67,73H,16-17,24-35H2,1-6H3,(H,61,72)(H,62,64)(H,63,69);6-14,18-23,40-42,44-47,49,60-61,66H,15-17,24-34,57H2,1-5H3,(H,58,63);5H,2H2,1H3,(H,4,6)/t42-,43-,44?,46-,47+,48+,49-,51-,57?,58-,59+;40-,41-,42?,44-,45+,46+,47-,49-,54?,55-,56+;/m00./s1
InChIKeyMVEUHEAYOMVDKN-KLGWMTHYSA-N
MW2247.55 g/mol
LogP6.85
Rot. Bonds51

About [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide

[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide (PubChem CID 159680900) has the molecular formula C118H155N7O36 and a molecular weight of 2247.55 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide
PubChem CID159680900
Molecular FormulaC118H155N7O36
Molecular Weight2247.55 g/mol
Exact Mass2246.05
IUPAC Name[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide
SMILESCC(=O)NCNCCCOCCOCCOCCCNC(=O)O[C@H]1C(=O)C2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)NCO.CC(=O)O[C@@]12COC1C[C@H](O)C1(C)C(=O)[C@H](OCCCCOCCOCCOCCCN)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C59H76N4O18.C56H72N2O16.C3H7NO2/c1-36-42(78-54(71)47(67)46(39-18-10-7-11-19-39)63-52(69)40-20-12-8-13-21-40)33-59(73)51(80-53(70)41-22-14-9-15-23-41)49-57(6,43(66)32-44-58(49,34-77-44)81-38(3)65)50(68)48(45(36)56(59,4)5)79-55(72)61-25-17-27-75-29-31-76-30-28-74-26-16-24-60-35-62-37(2)64;1-35-40(72-52(65)45(61)44(37-18-9-6-10-19-37)58-50(63)38-20-11-7-12-21-38)33-56(66)49(73-51(64)39-22-13-8-14-23-39)47-54(5,41(60)32-42-55(47,34-71-42)74-36(2)59)48(62)46(43(35)53(56,3)4)70-27-16-15-25-67-28-30-69-31-29-68-26-17-24-57;1-3(6)4-2-5/h7-15,18-23,42-44,46-49,51,60,66-67,73H,16-17,24-35H2,1-6H3,(H,61,72)(H,62,64)(H,63,69);6-14,18-23,40-42,44-47,49,60-61,66H,15-17,24-34,57H2,1-5H3,(H,58,63);5H,2H2,1H3,(H,4,6)/t42-,43-,44?,46-,47+,48+,49-,51-,57?,58-,59+;40-,41-,42?,44-,45+,46+,47-,49-,54?,55-,56+;/m00./s1
InChIKeyMVEUHEAYOMVDKN-KLGWMTHYSA-N
XLogP6.85
TPSA609.40 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds51
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.55
LogP ≤ 56.85
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58595723
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 126761000
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91122402
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 45489039
[(1R,4S,10S)-4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 171036874
[(1R,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6604814
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58460861
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11506104
[(1R,2R,3S,4R,9R,10R,12S,15R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90057663
[(1S,2R,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70943371
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 24866731

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide?
The IUPAC name of [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide (CID 159680900) is [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide.
What is the SMILES notation for [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide?
The canonical SMILES for [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide is CC(=O)NCNCCCOCCOCCOCCCNC(=O)O[C@H]1C(=O)C2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.CC(=O)NCO.CC(=O)O[C@@]12COC1C[C@H](O)C1(C)C(=O)[C@H](OCCCCOCCOCCOCCCN)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide?
The InChIKey is MVEUHEAYOMVDKN-KLGWMTHYSA-N. The full InChI is InChI=1S/C59H76N4O18.C56H72N2O16.C3H7NO2/c1-36-42(78-54(71)47(67)46(39-18-10-7-11-19-39)63-52(69)40-20-12-8-13-21-40)33-59(73)51(80-53(70)41-22-14-9-15-23-41)49-57(6,43(66)32-44-58(49,34-77-44)81-38(3)65)50(68)48(45(36)56(59,4)5)79-55(72)61-25-17-27-75-29-31-76-30-28-74-26-16-24-60-35-62-37(2)64;1-35-40(72-52(65)45(61)44(37-18-9-6-10-19-37)58-50(63)38-20-11-7-12-21-38)33-56(66)49(73-51(64)39-22-13-8-14-23-39)47-54(5,41(60)32-42-55(47,34-71-42)74-36(2)59)48(62)46(43(35)53(56,3)4)70-27-16-15-25-67-28-30-69-31-29-68-26-17-24-57;1-3(6)4-2-5/h7-15,18-23,42-44,46-49,51,60,66-67,73H,16-17,24-35H2,1-6H3,(H,61,72)(H,62,64)(H,63,69);6-14,18-23,40-42,44-47,49,60-61,66H,15-17,24-34,57H2,1-5H3,(H,58,63);5H,2H2,1H3,(H,4,6)/t42-,43-,44?,46-,47+,48+,49-,51-,57?,58-,59+;40-,41-,42?,44-,45+,46+,47-,49-,54?,55-,56+;/m00./s1.
What are the key properties of [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide?
[(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide has a molecular weight of 2247.55 g/mol, XLogP of 6.85, 51 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9S,12R,15S)-12-[3-[2-[2-[3-(acetamidomethylamino)propoxy]ethoxy]ethoxy]propylcarbamoyloxy]-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,12R,15S)-4-acetyloxy-12-[4-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]butoxy]-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-(hydroxymethyl)acetamide is sourced from PubChem (CID 159680900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).