[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate

C54H58N2O17 — CID 42615191

IUPAC[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](Oc4cccc[n+]4C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.O=C([O-])O
InChIInChI=1S/C53H56N2O14.CH2O3/c1-30-36(66-49(62)43(67-39-25-17-18-26-55(39)7)41(33-19-11-8-12-20-33)54-47(60)34-21-13-9-14-22-34)28-53(63)46(68-48(61)35-23-15-10-16-24-35)44-51(6,37(58)27-38-52(44,29-64-38)69-32(3)57)45(59)42(65-31(2)56)40(30)50(53,4)5;2-1(3)4/h8-26,36-38,41-44,46,58,63H,27-29H2,1-7H3;(H2,2,3,4)/t36-,37-,38+,41-,42+,43+,44?,46?,51+,52-,53+;/m0./s1
InChIKeyFNQNWWNRGDSDOZ-ZGSFRGRHSA-N
MW1007.05 g/mol
LogP3.53
Rot. Bonds12

About [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate

[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate (PubChem CID 42615191) has the molecular formula C54H58N2O17 and a molecular weight of 1007.05 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate.

Molecular Properties

Compound Name[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate
PubChem CID42615191
Molecular FormulaC54H58N2O17
Molecular Weight1007.05 g/mol
Exact Mass1006.37
IUPAC Name[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](Oc4cccc[n+]4C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.O=C([O-])O
InChIInChI=1S/C53H56N2O14.CH2O3/c1-30-36(66-49(62)43(67-39-25-17-18-26-55(39)7)41(33-19-11-8-12-20-33)54-47(60)34-21-13-9-14-22-34)28-53(63)46(68-48(61)35-23-15-10-16-24-35)44-51(6,37(58)27-38-52(44,29-64-38)69-32(3)57)45(59)42(65-31(2)56)40(30)50(53,4)5;2-1(3)4/h8-26,36-38,41-44,46,58,63H,27-29H2,1-7H3;(H2,2,3,4)/t36-,37-,38+,41-,42+,43+,44?,46?,51+,52-,53+;/m0./s1
InChIKeyFNQNWWNRGDSDOZ-ZGSFRGRHSA-N
XLogP3.53
TPSA274.53 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 53.53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate with MolForge

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Related Compounds

[(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
[(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,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,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-phosphonooxypropanoyl]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 42620618
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-tri(propan-2-yloxy)silyloxypropanoyl]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 71473993
[(1S,2R,3S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-[(2-methylpropan-2-yl)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 121459554
[(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
[(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,2R)-1-benzamido-3-[[(1S,2S,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] 2,4-difluorobenzoate
CID 10284774
[(1R,2R,3S,4R,9R,10R,12S,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 90057663
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate?
The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate (CID 42615191) is [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate.
What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate?
The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](Oc4cccc[n+]4C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.O=C([O-])O.
What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate?
The InChIKey is FNQNWWNRGDSDOZ-ZGSFRGRHSA-N. The full InChI is InChI=1S/C53H56N2O14.CH2O3/c1-30-36(66-49(62)43(67-39-25-17-18-26-55(39)7)41(33-19-11-8-12-20-33)54-47(60)34-21-13-9-14-22-34)28-53(63)46(68-48(61)35-23-15-10-16-24-35)44-51(6,37(58)27-38-52(44,29-64-38)69-32(3)57)45(59)42(65-31(2)56)40(30)50(53,4)5;2-1(3)4/h8-26,36-38,41-44,46,58,63H,27-29H2,1-7H3;(H2,2,3,4)/t36-,37-,38+,41-,42+,43+,44?,46?,51+,52-,53+;/m0./s1.
What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate?
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate has a molecular weight of 1007.05 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(1-methylpyridin-1-ium-2-yl)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;hydrogen carbonate is sourced from PubChem (CID 42615191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).