2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

C103H132N6O26+2 — CID 159111500

About 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate

2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (PubChem CID 159111500) has the molecular formula C103H132N6O26+2 and a molecular weight of 1870.20 g/mol. Its IUPAC name is 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• PubChem CID: 159111500
• Molecular Formula: C103H132N6O26+2
• Molecular Weight: 1870.20 g/mol
• Exact Mass: 1868.92
• IUPAC Name: 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OC7CC[N+](C)(C(C)C)CC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC[N+](C)(C)C(C)(C)C)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C52H65N3O13.C51H65N3O13/c1-25(2)55(11)21-18-33(19-22-55)66-34-16-17-35-37(24-34)67-49-41(53-35)38-39-45(59)31(8)48-40(38)50(61)52(10,68-48)64-23-20-36(63-12)28(5)47(65-32(9)56)30(7)44(58)29(6)43(57)26(3)14-13-15-27(4)51(62)54-42(49)46(39)60;1-25-16-15-17-26(2)49(61)53-40-44(59)37-36(39-47(40)66-35-24-32(18-19-33(35)52-39)63-23-21-54(12,13)50(8,9)10)38-46(30(6)43(37)58)67-51(11,48(38)60)64-22-20-34(62-14)27(3)45(65-31(7)55)29(5)42(57)28(4)41(25)56/h13-17,20,23-26,28-30,33,36,43-44,47,57-58H,18-19,21-22H2,1-12H3,(H-,53,54,59,60,61,62);15-20,22,24-25,27-29,34,41-42,45,56-57H,21,23H2,1-14H3,(H-,52,53,58,59,60,61)/p+2/b14-13+,23-20+,27-15-;16-15+,22-20+,26-17-/t26-,28+,29+,30+,33?,36-,43-,44+,47+,52-,55?;25-,27+,28+,29+,34-,41-,42+,45+,51-/m00/s1
• InChIKey: NUJXSHNOMSZNMX-AAXSKETASA-P
• XLogP: 14.64
• TPSA: 426.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.20
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The IUPAC name of 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate (CID 159111500) is 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate.

What is the SMILES notation for 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The canonical SMILES for 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OC7CC[N+](C)(C(C)C)CC7)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(OCC[N+](C)(C)C(C)(C)C)ccc6nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

The InChIKey is NUJXSHNOMSZNMX-AAXSKETASA-P. The full InChI is InChI=1S/C52H65N3O13.C51H65N3O13/c1-25(2)55(11)21-18-33(19-22-55)66-34-16-17-35-37(24-34)67-49-41(53-35)38-39-45(59)31(8)48-40(38)50(61)52(10,68-48)64-23-20-36(63-12)28(5)47(65-32(9)56)30(7)44(58)29(6)43(57)26(3)14-13-15-27(4)51(62)54-42(49)46(39)60;1-25-16-15-17-26(2)49(61)53-40-44(59)37-36(39-47(40)66-35-24-32(18-19-33(35)52-39)63-23-21-54(12,13)50(8,9)10)38-46(30(6)43(37)58)67-51(11,48(38)60)64-22-20-34(62-14)27(3)45(65-31(7)55)29(5)42(57)28(4)41(25)56/h13-17,20,23-26,28-30,33,36,43-44,47,57-58H,18-19,21-22H2,1-12H3,(H-,53,54,59,60,61,62);15-20,22,24-25,27-29,34,41-42,45,56-57H,21,23H2,1-14H3,(H-,52,53,58,59,60,61)/p+2/b14-13+,23-20+,27-15-;16-15+,22-20+,26-17-/t26-,28+,29+,30+,33?,36-,43-,44+,47+,52-,55?;25-,27+,28+,29+,34-,41-,42+,45+,51-/m00/s1.

What are the key properties of 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate?

2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate has a molecular weight of 1870.20 g/mol, XLogP of 14.64, 11 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-30-yl]oxy]ethyl-tert-butyl-dimethylazanium;[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(1-methyl-1-propan-2-ylpiperidin-1-ium-4-yl)oxy-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate is sourced from PubChem (CID 159111500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).