[9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate

C48H52N4O7 — CID 162792471

About [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate

[9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate (PubChem CID 162792471) has the molecular formula C48H52N4O7 and a molecular weight of 796.96 g/mol. Its IUPAC name is [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
• PubChem CID: 162792471
• Molecular Formula: C48H52N4O7
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.38
• IUPAC Name: [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
• SMILES: CCc1cc2c(nc1N)C#CCc1cc(O)c3c(c1C1Oc4c(ccc5c4C4(CCC(C2)C4)Cc2cc(O)cc(OC)c2-5)C1COC(C)=O)C=CC(NC)C(CNC)O3
• InChI: InChI=1S/C48H52N4O7/c1-6-27-17-29-16-26-14-15-48(21-26)22-30-18-31(54)20-39(56-5)41(30)33-11-10-32-35(24-57-25(2)53)45(59-46(32)43(33)48)42-28(8-7-9-36(29)52-47(27)49)19-38(55)44-34(42)12-13-37(51-4)40(58-44)23-50-3/h10-13,17-20,26,35,37,40,45,50-51,54-55H,6,8,14-16,21-24H2,1-5H3,(H2,49,52)
• InChIKey: CGUBKFJRDIRWLK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 157.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The IUPAC name of [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate (CID 162792471) is [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate.

What is the SMILES notation for [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The canonical SMILES for [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate is CCc1cc2c(nc1N)C#CCc1cc(O)c3c(c1C1Oc4c(ccc5c4C4(CCC(C2)C4)Cc2cc(O)cc(OC)c2-5)C1COC(C)=O)C=CC(NC)C(CNC)O3.

What is the InChIKey of [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

The InChIKey is CGUBKFJRDIRWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O7/c1-6-27-17-29-16-26-14-15-48(21-26)22-30-18-31(54)20-39(56-5)41(30)33-11-10-32-35(24-57-25(2)53)45(59-46(32)43(33)48)42-28(8-7-9-36(29)52-47(27)49)19-38(55)44-34(42)12-13-37(51-4)40(58-44)23-50-3/h10-13,17-20,26,35,37,40,45,50-51,54-55H,6,8,14-16,21-24H2,1-5H3,(H2,49,52).

What are the key properties of [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate?

[9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate has a molecular weight of 796.96 g/mol, XLogP of 6.42, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate is sourced from PubChem (CID 162792471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).