[(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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

C46H47N3O7 — CID 163000666

About [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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

[(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 163000666) has the molecular formula C46H47N3O7 and a molecular weight of 753.90 g/mol. Its IUPAC name is [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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: [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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: 163000666
• Molecular Formula: C46H47N3O7
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.34
• IUPAC Name: [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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(c1[C@H]1Oc4c(ccc5c4[C@@]4(CC[C@H](C2)C4)Cc2cc(O)cc(OC)c2-5)[C@@H]1COC(C)=O)C=C[C@@H](NC)CO3
• InChI: InChI=1S/C46H47N3O7/c1-5-26-16-28-15-25-13-14-46(20-25)21-29-17-31(51)19-38(53-4)39(29)33-12-11-32-35(23-54-24(2)50)43(56-44(32)41(33)46)40-27(7-6-8-36(28)49-45(26)47)18-37(52)42-34(40)10-9-30(48-3)22-55-42/h9-12,16-19,25,30,35,43,48,51-52H,5,7,13-15,20-23H2,1-4H3,(H2,47,49)/t25-,30-,35+,43+,46-/m1/s1
• InChIKey: PXJNUKYBEUBRRE-ONCXVNBFSA-N
• XLogP: 6.83
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 163000666) is [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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(c1[C@H]1Oc4c(ccc5c4[C@@]4(CC[C@H](C2)C4)Cc2cc(O)cc(OC)c2-5)[C@@H]1COC(C)=O)C=C[C@@H](NC)CO3.

What is the InChIKey of [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 PXJNUKYBEUBRRE-ONCXVNBFSA-N. The full InChI is InChI=1S/C46H47N3O7/c1-5-26-16-28-15-25-13-14-46(20-25)21-29-17-31(51)19-38(53-4)39(29)33-12-11-32-35(23-54-24(2)50)43(56-44(32)41(33)46)40-27(7-6-8-36(28)49-45(26)47)18-37(52)42-34(40)10-9-30(48-3)22-55-42/h9-12,16-19,25,30,35,43,48,51-52H,5,7,13-15,20-23H2,1-4H3,(H2,47,49)/t25-,30-,35+,43+,46-/m1/s1.

What are the key properties of [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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?

[(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 753.90 g/mol, XLogP of 6.83, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-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 163000666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).