4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C57H59NO16 — CID 159463750

IUPAC4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(CC(=O)c4ccccc4)C4[C@]5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H59NO16/c1-31-41(72-53(67)47(73-52(66)38-25-23-37(24-26-38)51(65)69-7)45(35-19-13-9-14-20-35)58-50(64)36-21-15-10-16-22-36)29-57(68)39(27-40(61)34-17-11-8-12-18-34)48-55(6,42(62)28-43-56(48,30-70-43)74-33(3)60)49(63)46(71-32(2)59)44(31)54(57,4)5/h8-26,39,41-43,45-48,62,68H,27-30H2,1-7H3,(H,58,64)/t39?,41-,42-,43?,45-,46+,47+,48?,55+,56-,57+/m0/s1
InChIKeyIMWDXQNXCRLSER-FWVRDBQBSA-N
MW1014.09 g/mol
LogP6.05
Rot. Bonds14

About 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 159463750) has the molecular formula C57H59NO16 and a molecular weight of 1014.09 g/mol. Its IUPAC name is 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID159463750
Molecular FormulaC57H59NO16
Molecular Weight1014.09 g/mol
Exact Mass1013.38
IUPAC Name4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(CC(=O)c4ccccc4)C4[C@]5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H59NO16/c1-31-41(72-53(67)47(73-52(66)38-25-23-37(24-26-38)51(65)69-7)45(35-19-13-9-14-20-35)58-50(64)36-21-15-10-16-22-36)29-57(68)39(27-40(61)34-17-11-8-12-18-34)48-55(6,42(62)28-43-56(48,30-70-43)74-33(3)60)49(63)46(71-32(2)59)44(31)54(57,4)5/h8-26,39,41-43,45-48,62,68H,27-30H2,1-7H3,(H,58,64)/t39?,41-,42-,43?,45-,46+,47+,48?,55+,56-,57+/m0/s1
InChIKeyIMWDXQNXCRLSER-FWVRDBQBSA-N
XLogP6.05
TPSA244.43 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.09
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-acetylbenzoic acid;4-O-[(1S,2R)-1-benzamido-3-[[(1R,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate;[(1R,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 159463749
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
CID 70899416
[(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
[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,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] 4-(2-methylhydrazinyl)benzoate
CID 59005326
[(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
[(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
[(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,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,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[(2S)-2-amino-3-methylbutanoyl]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 46194670
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 159463750) is 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(CC(=O)c4ccccc4)C4[C@]5(OC(C)=O)COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is IMWDXQNXCRLSER-FWVRDBQBSA-N. The full InChI is InChI=1S/C57H59NO16/c1-31-41(72-53(67)47(73-52(66)38-25-23-37(24-26-38)51(65)69-7)45(35-19-13-9-14-20-35)58-50(64)36-21-15-10-16-22-36)29-57(68)39(27-40(61)34-17-11-8-12-18-34)48-55(6,42(62)28-43-56(48,30-70-43)74-33(3)60)49(63)46(71-32(2)59)44(31)54(57,4)5/h8-26,39,41-43,45-48,62,68H,27-30H2,1-7H3,(H,58,64)/t39?,41-,42-,43?,45-,46+,47+,48?,55+,56-,57+/m0/s1.
What are the key properties of 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 1014.09 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2R)-1-benzamido-3-[[(1R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 159463750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).