[(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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

C58H71N3O18 — CID 59107920

IUPAC[(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCC(=O)NCCOCCOCCN)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C58H71N3O18/c1-34-40(76-54(70)48(46(37-17-10-7-11-18-37)61-52(68)38-19-12-8-13-20-38)77-44(66)24-16-23-43(65)60-26-28-73-30-29-72-27-25-59)32-58(71)51(78-53(69)39-21-14-9-15-22-39)49-56(6,41(64)31-42-57(49,33-74-42)79-36(3)63)50(67)47(75-35(2)62)45(34)55(58,4)5/h7-15,17-22,40-42,46-49,51,64,71H,16,23-33,59H2,1-6H3,(H,60,65)(H,61,68)/t40?,41-,42?,46-,47+,48+,49-,51-,56+,57-,58+/m0/s1
InChIKeyXOXNITDHCHJFKJ-SFMOMWBFSA-N
MW1098.21 g/mol
LogP3.57
Rot. Bonds23

About [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 (PubChem CID 59107920) has the molecular formula C58H71N3O18 and a molecular weight of 1098.21 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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
PubChem CID59107920
Molecular FormulaC58H71N3O18
Molecular Weight1098.21 g/mol
Exact Mass1097.47
IUPAC Name[(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCC(=O)NCCOCCOCCN)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIInChI=1S/C58H71N3O18/c1-34-40(76-54(70)48(46(37-17-10-7-11-18-37)61-52(68)38-19-12-8-13-20-38)77-44(66)24-16-23-43(65)60-26-28-73-30-29-72-27-25-59)32-58(71)51(78-53(69)39-21-14-9-15-22-39)49-56(6,41(64)31-42-57(49,33-74-42)79-36(3)63)50(67)47(75-35(2)62)45(34)55(58,4)5/h7-15,17-22,40-42,46-49,51,64,71H,16,23-33,59H2,1-6H3,(H,60,65)(H,61,68)/t40?,41-,42?,46-,47+,48+,49-,51-,56+,57-,58+/m0/s1
InChIKeyXOXNITDHCHJFKJ-SFMOMWBFSA-N
XLogP3.57
TPSA300.94 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.21
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-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 14060335
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(5-oxohexanoylamino)acetyl]oxy-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 90131453
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[4,7-dioxo-7-(3-oxobutylamino)heptanoyl]oxy-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 162019694
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-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 58019736
4-[[5-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-5-oxopentanoyl]amino]benzoic acid
CID 121338724
6-O-[1-benzamido-3-[[(10S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-ethenyl hexanedioate
CID 59961321
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)oxy-3-benzamido-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 10123949
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-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 163046750
2-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 10418448
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-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 10011046
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-docosoxy-2-oxoethoxy)acetyl]oxy-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 24863262
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-docosa-4,7,10,13,16,19-hexaenoyloxy-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 90758693

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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?
The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 59107920) is [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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.
What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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?
The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCC(=O)NCCOCCOCCN)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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?
The InChIKey is XOXNITDHCHJFKJ-SFMOMWBFSA-N. The full InChI is InChI=1S/C58H71N3O18/c1-34-40(76-54(70)48(46(37-17-10-7-11-18-37)61-52(68)38-19-12-8-13-20-38)77-44(66)24-16-23-43(65)60-26-28-73-30-29-72-27-25-59)32-58(71)51(78-53(69)39-21-14-9-15-22-39)49-56(6,41(64)31-42-57(49,33-74-42)79-36(3)63)50(67)47(75-35(2)62)45(34)55(58,4)5/h7-15,17-22,40-42,46-49,51,64,71H,16,23-33,59H2,1-6H3,(H,60,65)(H,61,68)/t40?,41-,42?,46-,47+,48+,49-,51-,56+,57-,58+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 has a molecular weight of 1098.21 g/mol, XLogP of 3.57, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9S,10S,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-[5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-5-oxopentanoyl]oxy-3-benzamido-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 is sourced from PubChem (CID 59107920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).