methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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

C51H63N5O9 — CID 90668788

About methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 (PubChem CID 90668788) has the molecular formula C51H63N5O9 and a molecular weight of 890.09 g/mol. Its IUPAC name is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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.

Molecular Properties

• Compound Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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
• PubChem CID: 90668788
• Molecular Formula: C51H63N5O9
• Molecular Weight: 890.09 g/mol
• Exact Mass: 889.46
• IUPAC Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCc5ccc(O)c(O)c5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C51H63N5O9/c1-6-47(62)26-31-27-50(46(61)65-5,41-33(16-21-55(28-31)29-47)32-11-8-9-12-36(32)53-41)35-24-34-37(25-40(35)64-4)54(3)43-49(34)18-22-56-20-10-17-48(7-2,42(49)56)44(59)51(43,63)45(60)52-19-15-30-13-14-38(57)39(58)23-30/h8-14,17,23-25,31,42-44,53,57-59,62-63H,6-7,15-16,18-22,26-29H2,1-5H3,(H,52,60)/t31-,42+,43-,44-,47+,48-,49-,50+,51+/m1/s1
• InChIKey: OMZFEZYDWPDLLG-SCGSZJFMSA-N
• XLogP: 4.02
• TPSA: 191.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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?

The IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 90668788) is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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.

What is the SMILES notation for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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?

The canonical SMILES for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCc5ccc(O)c(O)c5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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?

The InChIKey is OMZFEZYDWPDLLG-SCGSZJFMSA-N. The full InChI is InChI=1S/C51H63N5O9/c1-6-47(62)26-31-27-50(46(61)65-5,41-33(16-21-55(28-31)29-47)32-11-8-9-12-36(32)53-41)35-24-34-37(25-40(35)64-4)54(3)43-49(34)18-22-56-20-10-17-48(7-2,42(49)56)44(59)51(43,63)45(60)52-19-15-30-13-14-38(57)39(58)23-30/h8-14,17,23-25,31,42-44,53,57-59,62-63H,6-7,15-16,18-22,26-29H2,1-5H3,(H,52,60)/t31-,42+,43-,44-,47+,48-,49-,50+,51+/m1/s1.

What are the key properties of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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?

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 has a molecular weight of 890.09 g/mol, XLogP of 4.02, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(3,4-dihydroxyphenyl)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 is sourced from PubChem (CID 90668788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).