methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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

C52H74N6O10 — CID 90724245

About methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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

methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 (PubChem CID 90724245) has the molecular formula C52H74N6O10 and a molecular weight of 943.20 g/mol. Its IUPAC name is methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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.

Molecular Properties

• Compound Name: methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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
• PubChem CID: 90724245
• Molecular Formula: C52H74N6O10
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.55
• IUPAC Name: methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)NCCOCCOCCOCCNC)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1
• InChI: InChI=1S/C52H74N6O10/c1-7-48(62)30-34-31-51(47(61)65-6,42-36(14-20-57(32-34)33-48)35-12-9-10-13-39(35)55-42)38-28-37-40(29-41(38)64-5)56(4)44-50(37)16-21-58-19-11-15-49(8-2,43(50)58)45(59)52(44,63)46(60)54-18-23-67-25-27-68-26-24-66-22-17-53-3/h9-13,15,28-29,34,43-45,53,55,59,62-63H,7-8,14,16-27,30-33H2,1-6H3,(H,54,60)/t34?,43-,44+,45+,48-,49+,50?,51-,52?/m0/s1
• InChIKey: YGPBNUDTUAKXEX-GVDKFWERSA-N
• XLogP: 2.63
• TPSA: 190.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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?

The IUPAC name of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 (CID 90724245) is methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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.

What is the SMILES notation for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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?

The canonical SMILES for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)NCCOCCOCCOCCNC)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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?

The InChIKey is YGPBNUDTUAKXEX-GVDKFWERSA-N. The full InChI is InChI=1S/C52H74N6O10/c1-7-48(62)30-34-31-51(47(61)65-6,42-36(14-20-57(32-34)33-48)35-12-9-10-13-39(35)55-42)38-28-37-40(29-41(38)64-5)56(4)44-50(37)16-21-58-19-11-15-49(8-2,43(50)58)45(59)52(44,63)46(60)54-18-23-67-25-27-68-26-24-66-22-17-53-3/h9-13,15,28-29,34,43-45,53,55,59,62-63H,7-8,14,16-27,30-33H2,1-6H3,(H,54,60)/t34?,43-,44+,45+,48-,49+,50?,51-,52?/m0/s1.

What are the key properties of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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?

methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 has a molecular weight of 943.20 g/mol, XLogP of 2.63, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 is sourced from PubChem (CID 90724245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).