[(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

C45H50N2O14S — CID 59903467

IUPAC[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)C(NC(=O)Nc4ccccc4)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C45H50N2O14S/c1-23-28(59-40(54)34(51)33(29-18-13-19-62-29)47-41(55)46-27-16-11-8-12-17-27)21-45(56)38(60-39(53)26-14-9-7-10-15-26)36-43(6,30(50)20-31-44(36,22-57-31)61-25(3)49)37(52)35(58-24(2)48)32(23)42(45,4)5/h7-19,28,30-31,33-36,38,50-51,56H,20-22H2,1-6H3,(H2,46,47,55)/t28?,30-,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKeyJNVVMOMTLJDSFU-VCIYEVCMSA-N
MW874.96 g/mol
LogP4.19
Rot. Bonds10

About [(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

[(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 (PubChem CID 59903467) has the molecular formula C45H50N2O14S and a molecular weight of 874.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59903467
Molecular FormulaC45H50N2O14S
Molecular Weight874.96 g/mol
Exact Mass874.30
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)C(NC(=O)Nc4ccccc4)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C45H50N2O14S/c1-23-28(59-40(54)34(51)33(29-18-13-19-62-29)47-41(55)46-27-16-11-8-12-17-27)21-45(56)38(60-39(53)26-14-9-7-10-15-26)36-43(6,30(50)20-31-44(36,22-57-31)61-25(3)49)37(52)35(58-24(2)48)32(23)42(45,4)5/h7-19,28,30-31,33-36,38,50-51,56H,20-22H2,1-6H3,(H2,46,47,55)/t28?,30-,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKeyJNVVMOMTLJDSFU-VCIYEVCMSA-N
XLogP4.19
TPSA233.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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)-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 with MolForge

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Related Compounds

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CID 10290502
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CID 126761000
[(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,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
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CID 45489039
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[(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
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[(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
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CID 70943371

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)C(NC(=O)Nc4ccccc4)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is JNVVMOMTLJDSFU-VCIYEVCMSA-N. The full InChI is InChI=1S/C45H50N2O14S/c1-23-28(59-40(54)34(51)33(29-18-13-19-62-29)47-41(55)46-27-16-11-8-12-17-27)21-45(56)38(60-39(53)26-14-9-7-10-15-26)36-43(6,30(50)20-31-44(36,22-57-31)61-25(3)49)37(52)35(58-24(2)48)32(23)42(45,4)5/h7-19,28,30-31,33-36,38,50-51,56H,20-22H2,1-6H3,(H2,46,47,55)/t28?,30-,31+,33?,34+,35+,36-,38-,43+,44-,45+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 874.96 g/mol, XLogP of 4.19, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59903467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).