butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate

C58H61NO18 — CID 89334797

IUPACbutyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)O[C@@H]5C[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/C58H61NO18/c1-8-9-29-70-51(65)38-25-27-39(28-26-38)72-54(68)74-46(44(35-19-13-10-14-20-35)59-50(64)36-21-15-11-16-22-36)53(67)73-40-31-57(69)49(75-52(66)37-23-17-12-18-24-37)47-56(7,41(62)30-42-58(47,77-42)76-34(4)61)48(63)45(71-33(3)60)43(32(40)2)55(57,5)6/h10-28,40-42,44-47,49,62,69H,8-9,29-31H2,1-7H3,(H,59,64)/t40-,41-,42+,44-,45+,46+,47-,49-,56+,57+,58+/m0/s1
InChIKeyKZIMXTGEWZDYBW-DADHJMQDSA-N
MW1060.11 g/mol
LogP6.87
Rot. Bonds16

About butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate

butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate (PubChem CID 89334797) has the molecular formula C58H61NO18 and a molecular weight of 1060.11 g/mol. Its IUPAC name is butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate.

Molecular Properties

Compound Namebutyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate
PubChem CID89334797
Molecular FormulaC58H61NO18
Molecular Weight1060.11 g/mol
Exact Mass1059.39
IUPAC Namebutyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)O[C@@H]5C[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/C58H61NO18/c1-8-9-29-70-51(65)38-25-27-39(28-26-38)72-54(68)74-46(44(35-19-13-10-14-20-35)59-50(64)36-21-15-11-16-22-36)53(67)73-40-31-57(69)49(75-52(66)37-23-17-12-18-24-37)47-56(7,41(62)30-42-58(47,77-42)76-34(4)61)48(63)45(71-33(3)60)43(32(40)2)55(57,5)6/h10-28,40-42,44-47,49,62,69H,8-9,29-31H2,1-7H3,(H,59,64)/t40-,41-,42+,44-,45+,46+,47-,49-,56+,57+,58+/m0/s1
InChIKeyKZIMXTGEWZDYBW-DADHJMQDSA-N
XLogP6.87
TPSA266.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.11
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate 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

[(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)-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,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121266373
[(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,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,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[(4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxycarbonyloxy]-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 166534457
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-octanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
CID 129267228
[(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
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
[(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,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[2-(2-chloroacetyl)oxyethyldisulfanyl]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 170659556

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate?
The IUPAC name of butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate (CID 89334797) is butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate.
What is the SMILES notation for butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate?
The canonical SMILES for butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate is CCCCOC(=O)c1ccc(OC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)O[C@@H]5C[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 butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate?
The InChIKey is KZIMXTGEWZDYBW-DADHJMQDSA-N. The full InChI is InChI=1S/C58H61NO18/c1-8-9-29-70-51(65)38-25-27-39(28-26-38)72-54(68)74-46(44(35-19-13-10-14-20-35)59-50(64)36-21-15-11-16-22-36)53(67)73-40-31-57(69)49(75-52(66)37-23-17-12-18-24-37)47-56(7,41(62)30-42-58(47,77-42)76-34(4)61)48(63)45(71-33(3)60)43(32(40)2)55(57,5)6/h10-28,40-42,44-47,49,62,69H,8-9,29-31H2,1-7H3,(H,59,64)/t40-,41-,42+,44-,45+,46+,47-,49-,56+,57+,58+/m0/s1.
What are the key properties of butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate?
butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate has a molecular weight of 1060.11 g/mol, XLogP of 6.87, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4R,6R,8S,9S,11R,14S)-4,11-diacetyloxy-2-benzoyloxy-1,8-dihydroxy-9,13,16,16-tetramethyl-10-oxo-5-oxatetracyclo[10.3.1.03,9.04,6]hexadec-12-en-14-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxybenzoate is sourced from PubChem (CID 89334797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).