[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H52N2O15S — CID 25211571

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NS(=O)(=O)C(C)(C)C)c4ccc[n+]([O-])c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C41H52N2O15S/c1-21-25(56-36(50)31(47)29(24-15-12-16-43(52)19-24)42-59(53,54)37(3,4)5)18-41(51)34(57-35(49)23-13-10-9-11-14-23)32-39(8,33(48)30(46)28(21)38(41,6)7)26(45)17-27-40(32,20-55-27)58-22(2)44/h9-16,19,25-27,29-32,34,42,45-47,51H,17-18,20H2,1-8H3/t25-,26-,27+,29-,30+,31+,32-,34-,39+,40-,41+/m0/s1
InChIKeyYNJLQINYUKYSFW-AZFFZEGMSA-N
MW844.93 g/mol
LogP1.09
Rot. Bonds9

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 25211571) has the molecular formula C41H52N2O15S and a molecular weight of 844.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID25211571
Molecular FormulaC41H52N2O15S
Molecular Weight844.93 g/mol
Exact Mass844.31
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NS(=O)(=O)C(C)(C)C)c4ccc[n+]([O-])c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C41H52N2O15S/c1-21-25(56-36(50)31(47)29(24-15-12-16-43(52)19-24)42-59(53,54)37(3,4)5)18-41(51)34(57-35(49)23-13-10-9-11-14-23)32-39(8,33(48)30(46)28(21)38(41,6)7)26(45)17-27-40(32,20-55-27)58-22(2)44/h9-16,19,25-27,29-32,34,42,45-47,51H,17-18,20H2,1-8H3/t25-,26-,27+,29-,30+,31+,32-,34-,39+,40-,41+/m0/s1
InChIKeyYNJLQINYUKYSFW-AZFFZEGMSA-N
XLogP1.09
TPSA259.23 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 51.09
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44561971
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 6325031
[(1R,2S,3R,4R,7R,9R,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161021746
[(1S,2R,3S,4R,7R,9S,10R,12R,15R)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124937983
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11970038
[(1S,2S,3R,4R,7R,9S,10R,12R,15R)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124937999
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59048606
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59871199
[(1R,4S,10S)-4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71296866
[(1S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118424892
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrochloride
CID 67111024
[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 22339897

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 25211571) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NS(=O)(=O)C(C)(C)C)c4ccc[n+]([O-])c4)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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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 YNJLQINYUKYSFW-AZFFZEGMSA-N. The full InChI is InChI=1S/C41H52N2O15S/c1-21-25(56-36(50)31(47)29(24-15-12-16-43(52)19-24)42-59(53,54)37(3,4)5)18-41(51)34(57-35(49)23-13-10-9-11-14-23)32-39(8,33(48)30(46)28(21)38(41,6)7)26(45)17-27-40(32,20-55-27)58-22(2)44/h9-16,19,25-27,29-32,34,42,45-47,51H,17-18,20H2,1-8H3/t25-,26-,27+,29-,30+,31+,32-,34-,39+,40-,41+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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 844.93 g/mol, XLogP of 1.09, 9 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,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-3-(1-oxidopyridin-1-ium-3-yl)propanoyl]oxy-1,9,12-trihydroxy-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 25211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).