methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid

C46H61N5O10S2 — CID 11969559

IUPACmethyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid
SMILESCCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIInChI=1S/C46H59N5O6S.H2O4S/c1-7-28-22-29-25-45(42(54)57-5,37-31(14-19-50(26-28)27-29)30-12-9-10-13-34(30)48-37)33-23-32-35(24-36(33)56-4)49(3)39-44(32)16-20-51-18-11-15-43(8-2,38(44)51)40(52)46(39,55)41(53)47-17-21-58-6;1-5(2,3)4/h9-13,15,22-24,29,38-40,48,52,55H,7-8,14,16-21,25-27H2,1-6H3,(H,47,53);(H2,1,2,3,4)/t29-,38+,39-,40-,43-,44-,45+,46+;/m1./s1
InChIKeyMADKTCYSLZCKFP-DKVNWFCBSA-N
MW908.15 g/mol
LogP3.88
Rot. Bonds9

About methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid

methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid (PubChem CID 11969559) has the molecular formula C46H61N5O10S2 and a molecular weight of 908.15 g/mol. Its IUPAC name is methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid.

Molecular Properties

Compound Namemethyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid
PubChem CID11969559
Molecular FormulaC46H61N5O10S2
Molecular Weight908.15 g/mol
Exact Mass907.39
IUPAC Namemethyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid
SMILESCCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIInChI=1S/C46H59N5O6S.H2O4S/c1-7-28-22-29-25-45(42(54)57-5,37-31(14-19-50(26-28)27-29)30-12-9-10-13-34(30)48-37)33-23-32-35(24-36(33)56-4)49(3)39-44(32)16-20-51-18-11-15-43(8-2,38(44)51)40(52)46(39,55)41(53)47-17-21-58-6;1-5(2,3)4/h9-13,15,22-24,29,38-40,48,52,55H,7-8,14,16-21,25-27H2,1-6H3,(H,47,53);(H2,1,2,3,4)/t29-,38+,39-,40-,43-,44-,45+,46+;/m1./s1
InChIKeyMADKTCYSLZCKFP-DKVNWFCBSA-N
XLogP3.88
TPSA205.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.15
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid with MolForge

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Related Compounds

methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid
CID 44531681
[(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate
CID 54607598
methyl (1R,10S,12R)-11-acetyloxy-12-ethyl-4-[(13S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 146158777
methyl (12S,14R)-16-ethyl-12-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[(phosphanylamino)carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-12-carboxylate
CID 139393964
methyl (9R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 90782478
methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 59315637
methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
CID 90668752
methyl (13S,15R)-13-[(9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[(methoxycarbonylamino)methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 23661641
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 90668778
methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[2-(propanoylamino)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 71455668
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S)-17-ethyl-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 71462687
methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 25135934

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid?
The IUPAC name of methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid (CID 11969559) is methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid.
What is the SMILES notation for methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid?
The canonical SMILES for methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid is CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O.
What is the InChIKey of methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid?
The InChIKey is MADKTCYSLZCKFP-DKVNWFCBSA-N. The full InChI is InChI=1S/C46H59N5O6S.H2O4S/c1-7-28-22-29-25-45(42(54)57-5,37-31(14-19-50(26-28)27-29)30-12-9-10-13-34(30)48-37)33-23-32-35(24-36(33)56-4)49(3)39-44(32)16-20-51-18-11-15-43(8-2,38(44)51)40(52)46(39,55)41(53)47-17-21-58-6;1-5(2,3)4/h9-13,15,22-24,29,38-40,48,52,55H,7-8,14,16-21,25-27H2,1-6H3,(H,47,53);(H2,1,2,3,4)/t29-,38+,39-,40-,43-,44-,45+,46+;/m1./s1.
What are the key properties of methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid?
methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid has a molecular weight of 908.15 g/mol, XLogP of 3.88, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid is sourced from PubChem (CID 11969559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).