3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid

C67H87NO17 — CID 89417549

IUPAC3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)C(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C67H87NO17/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-30-45(37-52(72)73)38-53(74)83-57(55(46-31-24-20-25-32-46)68-61(76)47-33-26-21-27-34-47)63(78)82-49-40-67(79)60(84-62(77)48-35-28-22-29-36-48)58-65(7,50(71)39-51-66(58,41-80-51)85-44(4)70)59(75)56(81-43(3)69)54(42(49)2)64(67,5)6/h20-22,24-29,31-36,45,49-51,55-58,60,71,79H,8-19,23,30,37-41H2,1-7H3,(H,68,76)(H,72,73)/t45?,49?,50-,51+,55?,56+,57+,58?,60?,65+,66-,67+/m0/s1
InChIKeyQBTBQWUVIYJLIQ-LIOPHYIASA-N
MW1178.42 g/mol
LogP10.25
Rot. Bonds29

About 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid

3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid (PubChem CID 89417549) has the molecular formula C67H87NO17 and a molecular weight of 1178.42 g/mol. Its IUPAC name is 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid.

Molecular Properties

Compound Name3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid
PubChem CID89417549
Molecular FormulaC67H87NO17
Molecular Weight1178.42 g/mol
Exact Mass1177.60
IUPAC Name3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)C(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C67H87NO17/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-30-45(37-52(72)73)38-53(74)83-57(55(46-31-24-20-25-32-46)68-61(76)47-33-26-21-27-34-47)63(78)82-49-40-67(79)60(84-62(77)48-35-28-22-29-36-48)58-65(7,50(71)39-51-66(58,41-80-51)85-44(4)70)59(75)56(81-43(3)69)54(42(49)2)64(67,5)6/h20-22,24-29,31-36,45,49-51,55-58,60,71,79H,8-19,23,30,37-41H2,1-7H3,(H,68,76)(H,72,73)/t45?,49?,50-,51+,55?,56+,57+,58?,60?,65+,66-,67+/m0/s1
InChIKeyQBTBQWUVIYJLIQ-LIOPHYIASA-N
XLogP10.25
TPSA264.66 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.42
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid 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,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,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
4-O-[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-oxoethyl] 1-O-ethyl (2S)-2-aminobutanedioate
CID 10843885
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-3-phenyl-2-trioctylsilyloxypropanoyl]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 90308350
[(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
[(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-ethoxycarbonyloxy-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 10056654
[(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
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
(2S)-4-[(1R,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]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid
CID 24986202

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid?
The IUPAC name of 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid (CID 89417549) is 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid.
What is the SMILES notation for 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid?
The canonical SMILES for 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid is CCCCCCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)C(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid?
The InChIKey is QBTBQWUVIYJLIQ-LIOPHYIASA-N. The full InChI is InChI=1S/C67H87NO17/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-30-45(37-52(72)73)38-53(74)83-57(55(46-31-24-20-25-32-46)68-61(76)47-33-26-21-27-34-47)63(78)82-49-40-67(79)60(84-62(77)48-35-28-22-29-36-48)58-65(7,50(71)39-51-66(58,41-80-51)85-44(4)70)59(75)56(81-43(3)69)54(42(49)2)64(67,5)6/h20-22,24-29,31-36,45,49-51,55-58,60,71,79H,8-19,23,30,37-41H2,1-7H3,(H,68,76)(H,72,73)/t45?,49?,50-,51+,55?,56+,57+,58?,60?,65+,66-,67+/m0/s1.
What are the key properties of 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid?
3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid has a molecular weight of 1178.42 g/mol, XLogP of 10.25, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-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-oxoethyl]octadecanoic acid is sourced from PubChem (CID 89417549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).