methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 123270987

About methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 123270987) has the molecular formula C51H70N6O9 and a molecular weight of 911.15 g/mol. Its IUPAC name is methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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: 123270987
• Molecular Formula: C51H70N6O9
• Molecular Weight: 911.15 g/mol
• Exact Mass: 910.52
• IUPAC Name: methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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)C3C5C(CCN6CC=CC(CC)(C56)C(O)C3(O)C(=O)NCCCOC(=O)C(C)N)C4)C2)C1
• InChI: InChI=1S/C51H70N6O9/c1-7-48(62)26-31-27-50(47(61)65-6,41-35(16-20-56(28-31)29-48)34-13-9-10-14-37(34)54-41)36-24-33-23-32-15-21-57-19-11-17-49(8-2)42(57)40(32)43(55(4)38(33)25-39(36)64-5)51(63,45(49)59)46(60)53-18-12-22-66-44(58)30(3)52/h9-11,13-14,17,24-25,30-32,40,42-43,45,54,59,62-63H,7-8,12,15-16,18-23,26-29,52H2,1-6H3,(H,53,60)
• InChIKey: LXEVYEPMNUDCKR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 203.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.15
LogP ≤ 5	3.18
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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 123270987) is methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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)C3C5C(CCN6CC=CC(CC)(C56)C(O)C3(O)C(=O)NCCCOC(=O)C(C)N)C4)C2)C1.

What is the InChIKey of methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 LXEVYEPMNUDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N6O9/c1-7-48(62)26-31-27-50(47(61)65-6,41-35(16-20-56(28-31)29-48)34-13-9-10-14-37(34)54-41)36-24-33-23-32-15-21-57-19-11-17-49(8-2)42(57)40(32)43(55(4)38(33)25-39(36)64-5)51(63,45(49)59)46(60)53-18-12-22-66-44(58)30(3)52/h9-11,13-14,17,24-25,30-32,40,42-43,45,54,59,62-63H,7-8,12,15-16,18-23,26-29,52H2,1-6H3,(H,53,60).

What are the key properties of methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 3.18, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 13-[19-[3-(2-aminopropanoyloxy)propylcarbamoyl]-17-ethyl-18,19-dihydroxy-5-methoxy-2-methyl-2,13-diazapentacyclo[11.6.2.03,8.010,20.017,21]henicosa-3,5,7,15-tetraen-6-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 123270987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).