[(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate

C43H49N3O11 — CID 135571205

About [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate

[(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate (PubChem CID 135571205) has the molecular formula C43H49N3O11 and a molecular weight of 783.87 g/mol. Its IUPAC name is [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate
• PubChem CID: 135571205
• Molecular Formula: C43H49N3O11
• Molecular Weight: 783.87 g/mol
• Exact Mass: 783.34
• IUPAC Name: [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(=O)c4c(O)c(c5[nH]c6ccccc6nc5c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C43H49N3O11/c1-19-13-12-14-20(2)42(53)46-34-33-32(44-26-15-10-11-16-27(26)45-33)29-30(38(34)51)37(50)24(6)40-31(29)41(52)43(8,57-40)55-18-17-28(54-9)21(3)39(56-25(7)47)23(5)36(49)22(4)35(19)48/h10-19,21-23,28,35-36,39,45,48-49,51H,1-9H3,(H,46,53)/b13-12+,18-17+,20-14+
• InChIKey: IQALAMFMHJGLOG-MIHNWGSHSA-N
• XLogP: 5.73
• TPSA: 206.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate?

The IUPAC name of [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate (CID 135571205) is [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate.

What is the SMILES notation for [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate?

The canonical SMILES for [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate is COC1/C=C/OC2(C)Oc3c(C)c(=O)c4c(O)c(c5[nH]c6ccccc6nc5c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate?

The InChIKey is IQALAMFMHJGLOG-MIHNWGSHSA-N. The full InChI is InChI=1S/C43H49N3O11/c1-19-13-12-14-20(2)42(53)46-34-33-32(44-26-15-10-11-16-27(26)45-33)29-30(38(34)51)37(50)24(6)40-31(29)41(52)43(8,57-40)55-18-17-28(54-9)21(3)39(56-25(7)47)23(5)36(49)22(4)35(19)48/h10-19,21-23,28,35-36,39,45,48-49,51H,1-9H3,(H,46,53)/b13-12+,18-17+,20-14+.

What are the key properties of [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate?

[(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate has a molecular weight of 783.87 g/mol, XLogP of 5.73, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E,21E)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl] acetate is sourced from PubChem (CID 135571205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).