[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate

C51H58N2O17 — CID 159707917

IUPAC[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)CC[NH3+])C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(C)COC1C[C@@H]3O.O=C=O.O=C=O.O=C[O-]
InChIInChI=1S/C48H56N2O11.CH2O2.2CO2/c1-27-32(59-44(56)38(60-35(52)22-23-49)37(29-16-10-7-11-17-29)50-42(54)30-18-12-8-13-19-30)25-48(57)41(61-43(55)31-20-14-9-15-21-31)39-46(5)26-58-34(46)24-33(51)47(39,6)40(53)28(2)36(27)45(48,3)4;3*2-1-3/h7-21,28,32-34,37-39,41,51,57H,22-26,49H2,1-6H3,(H,50,54);1H,(H,2,3);;/t28-,32+,33+,34?,37?,38-,39?,41?,46-,47-,48-;;;/m1.../s1
InChIKeyMYLMSXJJSJNYAR-ULLIAZEMSA-N
MW971.02 g/mol
LogP1.53
Rot. Bonds11

About [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate

[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate (PubChem CID 159707917) has the molecular formula C51H58N2O17 and a molecular weight of 971.02 g/mol. Its IUPAC name is [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate.

Molecular Properties

Compound Name[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate
PubChem CID159707917
Molecular FormulaC51H58N2O17
Molecular Weight971.02 g/mol
Exact Mass970.37
IUPAC Name[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)CC[NH3+])C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(C)COC1C[C@@H]3O.O=C=O.O=C=O.O=C[O-]
InChIInChI=1S/C48H56N2O11.CH2O2.2CO2/c1-27-32(59-44(56)38(60-35(52)22-23-49)37(29-16-10-7-11-17-29)50-42(54)30-18-12-8-13-19-30)25-48(57)41(61-43(55)31-20-14-9-15-21-31)39-46(5)26-58-34(46)24-33(51)47(39,6)40(53)28(2)36(27)45(48,3)4;3*2-1-3/h7-21,28,32-34,37-39,41,51,57H,22-26,49H2,1-6H3,(H,50,54);1H,(H,2,3);;/t28-,32+,33+,34?,37?,38-,39?,41?,46-,47-,48-;;;/m1.../s1
InChIKeyMYLMSXJJSJNYAR-ULLIAZEMSA-N
XLogP1.53
TPSA310.81 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.02
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate with MolForge

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Related Compounds

bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 58193759
4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid
CID 58390653
[(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,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,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159461355
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)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 10123949
[(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 157308629
4-[1-benzamido-3-oxo-1-phenyl-3-[[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 59048613
(2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate
CID 59205509
[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158936526
[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89458431
6-O-[1-benzamido-3-[[(10S)-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] 1-O-ethenyl hexanedioate
CID 59961321

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate?
The IUPAC name of [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate (CID 159707917) is [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate.
What is the SMILES notation for [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate?
The canonical SMILES for [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)CC[NH3+])C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(C)COC1C[C@@H]3O.O=C=O.O=C=O.O=C[O-].
What is the InChIKey of [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate?
The InChIKey is MYLMSXJJSJNYAR-ULLIAZEMSA-N. The full InChI is InChI=1S/C48H56N2O11.CH2O2.2CO2/c1-27-32(59-44(56)38(60-35(52)22-23-49)37(29-16-10-7-11-17-29)50-42(54)30-18-12-8-13-19-30)25-48(57)41(61-43(55)31-20-14-9-15-21-31)39-46(5)26-58-34(46)24-33(51)47(39,6)40(53)28(2)36(27)45(48,3)4;3*2-1-3/h7-21,28,32-34,37-39,41,51,57H,22-26,49H2,1-6H3,(H,50,54);1H,(H,2,3);;/t28-,32+,33+,34?,37?,38-,39?,41?,46-,47-,48-;;;/m1.../s1.
What are the key properties of [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate?
[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate has a molecular weight of 971.02 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate is sourced from PubChem (CID 159707917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).