[(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate

C43H49N3O12 — CID 154951095

About [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate (PubChem CID 154951095) has the molecular formula C43H49N3O12 and a molecular weight of 799.87 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate
• PubChem CID: 154951095
• Molecular Formula: C43H49N3O12
• Molecular Weight: 799.87 g/mol
• Exact Mass: 799.33
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5c(nc6ccc(=O)cc6n5C)c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C43H49N3O12/c1-19-11-10-12-20(2)42(54)45-35-36-34(44-26-14-13-25(48)17-27(26)46(36)8)31-32(38(35)52)37(51)23(5)40-33(31)41(53)43(7,58-40)56-16-15-30(55-9)22(4)39(57-24(6)47)21(3)29(50)18-28(19)49/h10-17,19,21-22,28-30,39,49-51,53H,18H2,1-9H3,(H,45,54)/b11-10+,16-15+,20-12-/t19-,21+,22+,28+,29+,30-,39-,43-/m0/s1
• InChIKey: WDKYTNIEGMHCPO-ACTVWUAYSA-N
• XLogP: 4.06
• TPSA: 215.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.87
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', '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 [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate (CID 154951095) is [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5c(nc6ccc(=O)cc6n5C)c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate?

The InChIKey is WDKYTNIEGMHCPO-ACTVWUAYSA-N. The full InChI is InChI=1S/C43H49N3O12/c1-19-11-10-12-20(2)42(54)45-35-36-34(44-26-14-13-25(48)17-27(26)46(36)8)31-32(38(35)52)37(51)23(5)40-33(31)41(53)43(7,58-40)56-16-15-30(55-9)22(4)39(57-24(6)47)21(3)29(50)18-28(19)49/h10-17,19,21-22,28-30,39,49-51,53H,18H2,1-9H3,(H,45,54)/b11-10+,16-15+,20-12-/t19-,21+,22+,28+,29+,30-,39-,43-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate has a molecular weight of 799.87 g/mol, XLogP of 4.06, 2 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,17R,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,18,22,27-heptamethyl-23,30,37-trioxo-8,38-dioxa-24,27,34-triazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,31,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 154951095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).