[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

C55H73N4O13+ — CID 157479792

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (PubChem CID 157479792) has the molecular formula C55H73N4O13+ and a molecular weight of 998.20 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• PubChem CID: 157479792
• Molecular Formula: C55H73N4O13+
• Molecular Weight: 998.20 g/mol
• Exact Mass: 997.52
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(OCCN7CC[N+](C)(C(C)(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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/C55H72N4O13/c1-28-16-15-17-29(2)53(66)57-45-48(64)41-40(44-51(45)71-39-27-36(26-37(61)43(39)56-44)68-25-21-58-19-22-59(13,23-20-58)54(9,10)11)42-50(34(7)47(41)63)72-55(12,52(42)65)69-24-18-38(67-14)33(6)49(70-35(8)60)32(5)30(3)31(4)46(28)62/h15-18,24,26-28,30-33,38,46,49,62H,19-23,25H2,1-14H3,(H2-,56,57,61,63,64,65,66)/p+1/b16-15+,24-18+,29-17-/t28-,30+,31-,32+,33+,38-,46-,49-,55-/m0/s1
• InChIKey: KPQYWKCYLXUBGE-UQYBOLQCSA-O
• XLogP: 6.77
• TPSA: 216.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.20
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (CID 157479792) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(OCCN7CC[N+](C)(C(C)(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The InChIKey is KPQYWKCYLXUBGE-UQYBOLQCSA-O. The full InChI is InChI=1S/C55H72N4O13/c1-28-16-15-17-29(2)53(66)57-45-48(64)41-40(44-51(45)71-39-27-36(26-37(61)43(39)56-44)68-25-21-58-19-22-59(13,23-20-58)54(9,10)11)42-50(34(7)47(41)63)72-55(12,52(42)65)69-24-18-38(67-14)33(6)49(70-35(8)60)32(5)30(3)31(4)46(28)62/h15-18,24,26-28,30-33,38,46,49,62H,19-23,25H2,1-14H3,(H2-,56,57,61,63,64,65,66)/p+1/b16-15+,24-18+,29-17-/t28-,30+,31-,32+,33+,38-,46-,49-,55-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-30-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate has a molecular weight of 998.20 g/mol, XLogP of 6.77, 6 rotatable bonds, 4 hydrogen bond donors, and 15 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-[2-(4-tert-butyl-4-methylpiperazin-4-ium-1-yl)ethoxy]-2,6,17-trihydroxy-11-methoxy-3,7,12,14,15,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 157479792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).