[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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

C54H70N3O12+ — CID 160617433

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 160617433) has the molecular formula C54H70N3O12+ and a molecular weight of 953.16 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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: 160617433
• Molecular Formula: C54H70N3O12+
• Molecular Weight: 953.16 g/mol
• Exact Mass: 952.50
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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(OCC7CCC[N+]7(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](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C54H69N3O12/c1-27-17-15-18-28(2)52(63)56-44-47(61)41-40(43-50(44)68-39-25-36(20-21-37(39)55-43)65-26-35-19-16-23-57(35,13)53(9,10)11)42-49(33(7)46(41)60)69-54(12,51(42)62)66-24-22-38(64-14)32(6)48(67-34(8)58)31(5)29(3)30(4)45(27)59/h15,17-18,20-22,24-25,27,29-32,35,38,45,48,59H,16,19,23,26H2,1-14H3,(H-,55,56,60,61,62,63)/p+1/b17-15+,24-22+,28-18-/t27-,29+,30-,31+,32+,35?,38-,45-,48-,54-,57?/m0/s1
• InChIKey: OXYPHJUBCYNWKR-BYLVXHIHSA-O
• XLogP: 9.06
• TPSA: 192.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.16
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 160617433) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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(OCC7CCC[N+]7(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](C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 OXYPHJUBCYNWKR-BYLVXHIHSA-O. The full InChI is InChI=1S/C54H69N3O12/c1-27-17-15-18-28(2)52(63)56-44-47(61)41-40(43-50(44)68-39-25-36(20-21-37(39)55-43)65-26-35-19-16-23-57(35,13)53(9,10)11)42-49(33(7)46(41)60)69-54(12,51(42)62)66-24-22-38(64-14)32(6)48(67-34(8)58)31(5)29(3)30(4)45(27)59/h15,17-18,20-22,24-25,27,29-32,35,38,45,48,59H,16,19,23,26H2,1-14H3,(H-,55,56,60,61,62,63)/p+1/b17-15+,24-22+,28-18-/t27-,29+,30-,31+,32+,35?,38-,45-,48-,54-,57?/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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?

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 953.16 g/mol, XLogP of 9.06, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methoxy]-17,37-dihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-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 160617433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).