(10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one

C61H57N15O9 — CID 138458365

About (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one

(10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one (PubChem CID 138458365) has the molecular formula C61H57N15O9 and a molecular weight of 1144.22 g/mol. Its IUPAC name is (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one.

Molecular Properties

• Compound Name: (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one
• PubChem CID: 138458365
• Molecular Formula: C61H57N15O9
• Molecular Weight: 1144.22 g/mol
• Exact Mass: 1143.45
• IUPAC Name: (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one
• SMILES: COc1ccc2c(c1)C(=O)Nc1cc(C3CCOc4ccc(OC)cc4C(=O)Nc4cc(/C5=C\COc6ccc(OC)cc6C(=O)Nc6cccc(n6)-c6nncn6CC5)cc(n4)-c4nncn4CC3)cc(n1)-c1nncn1CCC/C=C\CO2
• InChI: InChI=1S/C61H57N15O9/c1-80-41-11-14-50-44(31-41)60(78)69-54-29-39(27-48(66-54)57-72-62-34-74(57)21-6-4-5-7-24-83-50)38-18-23-76-36-64-73-58(76)49-28-40(30-55(67-49)70-61(79)46-33-43(82-3)13-16-52(46)85-26-20-38)37-17-22-75-35-63-71-56(75)47-9-8-10-53(65-47)68-59(77)45-32-42(81-2)12-15-51(45)84-25-19-37/h5,7-16,19,27-36,38H,4,6,17-18,20-26H2,1-3H3,(H,65,68,77)(H,66,69,78)(H,67,70,79)/b7-5-,37-19-
• InChIKey: HSVPYEZRWLXEAK-CCNHSVAESA-N
• XLogP: 8.98
• TPSA: 273.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.22
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one?

The IUPAC name of (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one (CID 138458365) is (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one.

What is the SMILES notation for (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one?

The canonical SMILES for (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one is COc1ccc2c(c1)C(=O)Nc1cc(C3CCOc4ccc(OC)cc4C(=O)Nc4cc(/C5=C\COc6ccc(OC)cc6C(=O)Nc6cccc(n6)-c6nncn6CC5)cc(n4)-c4nncn4CC3)cc(n1)-c1nncn1CCC/C=C\CO2.

What is the InChIKey of (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one?

The InChIKey is HSVPYEZRWLXEAK-CCNHSVAESA-N. The full InChI is InChI=1S/C61H57N15O9/c1-80-41-11-14-50-44(31-41)60(78)69-54-29-39(27-48(66-54)57-72-62-34-74(57)21-6-4-5-7-24-83-50)38-18-23-76-36-64-73-58(76)49-28-40(30-55(67-49)70-61(79)46-33-43(82-3)13-16-52(46)85-26-20-38)37-17-22-75-35-63-71-56(75)47-9-8-10-53(65-47)68-59(77)45-32-42(81-2)12-15-51(45)84-25-19-37/h5,7-16,19,27-36,38H,4,6,17-18,20-26H2,1-3H3,(H,65,68,77)(H,66,69,78)(H,67,70,79)/b7-5-,37-19-.

What are the key properties of (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one?

(10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one has a molecular weight of 1144.22 g/mol, XLogP of 8.98, 5 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-17-methoxy-24-[16-methoxy-23-[(9Z)-16-methoxy-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-9-yl]-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-9-yl]-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,10,14(19),15,17,22,24-nonaen-20-one is sourced from PubChem (CID 138458365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).