methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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

C51H70N6O9 — CID 123321482

About methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 123321482) has the molecular formula C51H70N6O9 and a molecular weight of 911.15 g/mol. Its IUPAC name is methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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: 123321482
• Molecular Formula: C51H70N6O9
• Molecular Weight: 911.15 g/mol
• Exact Mass: 910.52
• IUPAC Name: methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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: CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NCCCOC(=O)C(N)C(C)C)C(O)C5(CC)C=CCN6CCC43C65)C2)C1
• InChI: InChI=1S/C51H70N6O9/c1-8-47(62)26-31-27-50(46(61)65-7,40-33(16-21-56(28-31)29-47)32-14-10-11-15-36(32)54-40)35-24-34-37(25-38(35)64-6)55(5)43-49(34)18-22-57-20-12-17-48(9-2,42(49)57)44(59)51(43,63)45(60)53-19-13-23-66-41(58)39(52)30(3)4/h10-12,14-15,17,24-25,30-31,39,42-44,54,59,62-63H,8-9,13,16,18-23,26-29,52H2,1-7H3,(H,53,60)
• InChIKey: AGLMKWUCPHNKEF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 203.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.15
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 123321482) is methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)NCCCOC(=O)C(N)C(C)C)C(O)C5(CC)C=CCN6CCC43C65)C2)C1.

What is the InChIKey of methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 AGLMKWUCPHNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N6O9/c1-8-47(62)26-31-27-50(46(61)65-7,40-33(16-21-56(28-31)29-47)32-14-10-11-15-36(32)54-40)35-24-34-37(25-38(35)64-6)55(5)43-49(34)18-22-57-20-12-17-48(9-2,42(49)57)44(59)51(43,63)45(60)53-19-13-23-66-41(58)39(52)30(3)4/h10-12,14-15,17,24-25,30-31,39,42-44,54,59,62-63H,8-9,13,16,18-23,26-29,52H2,1-7H3,(H,53,60).

What are the key properties of methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 911.15 g/mol, XLogP of 3.28, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-[10-[3-(2-amino-3-methylbutanoyl)oxypropylcarbamoyl]-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 123321482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).