[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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

C45H53NO15S — CID 24772805

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC4CCC4)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C45H53NO15S/c1-22-27(58-40(53)33(49)32(28-15-10-18-62-28)46-41(54)57-26-13-9-14-26)20-45(55)37(60-39(52)24-11-7-6-8-12-24)35-43(5,29(48)19-30-44(35,21-56-30)61-23(2)47)36(50)34(31(22)42(45,3)4)59-38(51)25-16-17-25/h6-8,10-12,15,18,25-27,29-30,32-35,37,48-49,55H,9,13-14,16-17,19-21H2,1-5H3,(H,46,54)/t27-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
InChIKeyOANVYUFHBVOQDJ-HPNZUTQWSA-N
MW879.98 g/mol
LogP4.04
Rot. Bonds11

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 24772805) has the molecular formula C45H53NO15S and a molecular weight of 879.98 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 CID24772805
Molecular FormulaC45H53NO15S
Molecular Weight879.98 g/mol
Exact Mass879.31
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC4CCC4)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C45H53NO15S/c1-22-27(58-40(53)33(49)32(28-15-10-18-62-28)46-41(54)57-26-13-9-14-26)20-45(55)37(60-39(52)24-11-7-6-8-12-24)35-43(5,29(48)19-30-44(35,21-56-30)61-23(2)47)36(50)34(31(22)42(45,3)4)59-38(51)25-16-17-25/h6-8,10-12,15,18,25-27,29-30,32-35,37,48-49,55H,9,13-14,16-17,19-21H2,1-5H3,(H,46,54)/t27-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
InChIKeyOANVYUFHBVOQDJ-HPNZUTQWSA-N
XLogP4.04
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.98
LogP ≤ 54.04
H-Bond Donors ≤ 54
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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate
CID 44539518
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R)-2-hydroxy-3-(phenylcarbamoylamino)-3-thiophen-2-ylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59903467
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-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 10290502
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91238153
[(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
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 24772805) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC4CCC4)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 OANVYUFHBVOQDJ-HPNZUTQWSA-N. The full InChI is InChI=1S/C45H53NO15S/c1-22-27(58-40(53)33(49)32(28-15-10-18-62-28)46-41(54)57-26-13-9-14-26)20-45(55)37(60-39(52)24-11-7-6-8-12-24)35-43(5,29(48)19-30-44(35,21-56-30)61-23(2)47)36(50)34(31(22)42(45,3)4)59-38(51)25-16-17-25/h6-8,10-12,15,18,25-27,29-30,32-35,37,48-49,55H,9,13-14,16-17,19-21H2,1-5H3,(H,46,54)/t27-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 879.98 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-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 24772805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).