methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate

C49H64N4O12S — CID 11970033

About methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate

methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate (PubChem CID 11970033) has the molecular formula C49H64N4O12S and a molecular weight of 933.13 g/mol. Its IUPAC name is methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate.

Molecular Properties

• Compound Name: methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate
• PubChem CID: 11970033
• Molecular Formula: C49H64N4O12S
• Molecular Weight: 933.13 g/mol
• Exact Mass: 932.42
• IUPAC Name: methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate
• SMILES: CC[C@]12C=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)C[C@@H]6CCCC[C@H]76)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)C1OC(C)=O)[C@@H]32.COS(=O)(=O)O
• InChI: InChI=1S/C48H60N4O8.CH4O4S/c1-7-45-18-12-20-52-22-19-46(40(45)52)34-23-35(38(57-4)24-37(34)50(3)41(46)48(56,44(55)59-6)42(45)60-28(2)53)47(43(54)58-5)25-30-27-51(26-29-13-8-9-14-31(29)30)21-17-33-32-15-10-11-16-36(32)49-39(33)47;1-5-6(2,3)4/h10-12,15-16,18,23-24,29-31,40-42,49,56H,7-9,13-14,17,19-22,25-27H2,1-6H3;1H3,(H,2,3,4)/t29-,30?,31-,40-,41?,42?,45+,46?,47-,48+;/m0./s1
• InChIKey: QOTVOWMCBCDJIY-SYZXSXPESA-N
• XLogP: 4.70
• TPSA: 197.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.13
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate?

The IUPAC name of methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate (CID 11970033) is methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate.

What is the SMILES notation for methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate?

The canonical SMILES for methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate is CC[C@]12C=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)C[C@@H]6CCCC[C@H]76)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)C1OC(C)=O)[C@@H]32.COS(=O)(=O)O.

What is the InChIKey of methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate?

The InChIKey is QOTVOWMCBCDJIY-SYZXSXPESA-N. The full InChI is InChI=1S/C48H60N4O8.CH4O4S/c1-7-45-18-12-20-52-22-19-46(40(45)52)34-23-35(38(57-4)24-37(34)50(3)41(46)48(56,44(55)59-6)42(45)60-28(2)53)47(43(54)58-5)25-30-27-51(26-29-13-8-9-14-31(29)30)21-17-33-32-15-10-11-16-36(32)49-39(33)47;1-5-6(2,3)4/h10-12,15-16,18,23-24,29-31,40-42,49,56H,7-9,13-14,17,19-22,25-27H2,1-6H3;1H3,(H,2,3,4)/t29-,30?,31-,40-,41?,42?,45+,46?,47-,48+;/m0./s1.

What are the key properties of methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate?

methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate has a molecular weight of 933.13 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,16S,21R)-13-[(10R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazapentacyclo[13.7.1.04,12.05,10.016,21]tricosa-4(12),5,7,9-tetraene-13-carboxylate;methyl hydrogen sulfate is sourced from PubChem (CID 11970033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).