8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate

C79H88BrN4O15+ — CID 157405610

About 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate

8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate (PubChem CID 157405610) has the molecular formula C79H88BrN4O15+ and a molecular weight of 1413.49 g/mol. Its IUPAC name is 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate.

Molecular Properties

• Compound Name: 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate
• PubChem CID: 157405610
• Molecular Formula: C79H88BrN4O15+
• Molecular Weight: 1413.49 g/mol
• Exact Mass: 1411.54
• IUPAC Name: 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate
• SMILES: C=CC[N+]12CCC34c5c6ccc(O)c5OC3C(=O)CCC4(OC1)C2C6.C=CC[N+]12CCC34c5c6ccc([O-])c5OC3C(=O)CCC4(OC1)C2C6.C=CC[N+]12CC[C@]34c5c6ccc(C)c5O[C@H]3C(=O)CC[C@@]4(OC1)[C@H]2C6.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2.O.[Br-]
• InChI: InChI=1S/C21H24NO3.2C20H21NO4.C18H19NO3.BrH.H2O/c1-3-9-22-10-8-20-17-14-5-4-13(2)18(17)25-19(20)15(23)6-7-21(20,24-12-22)16(22)11-14;2*1-2-8-21-9-7-19-16-12-3-4-13(22)17(16)25-18(19)14(23)5-6-20(19,24-11-21)15(21)10-12;1-10-2-3-11-8-13-18-5-4-12(20)16-17(18,14(11)15(10)22-16)6-7-19(13)9-21-18;;/h3-5,16,19H,1,6-12H2,2H3;2*2-4,15,18H,1,5-11H2;2-3,13,16H,4-9H2,1H3;1H;1H2/q+1;;;;;/t16-,19+,20+,21-,22?;;;13-,16+,17+,18-;;/m1..1../s1
• InChIKey: CFPNEPXTZVFNTK-DSTYKDQGSA-N
• XLogP: 3.30
• TPSA: 220.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate?

The IUPAC name of 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate (CID 157405610) is 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate.

What is the SMILES notation for 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate?

The canonical SMILES for 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate is C=CC[N+]12CCC34c5c6ccc(O)c5OC3C(=O)CCC4(OC1)C2C6.C=CC[N+]12CCC34c5c6ccc([O-])c5OC3C(=O)CCC4(OC1)C2C6.C=CC[N+]12CC[C@]34c5c6ccc(C)c5O[C@H]3C(=O)CC[C@@]4(OC1)[C@H]2C6.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2.O.[Br-].

What is the InChIKey of 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate?

The InChIKey is CFPNEPXTZVFNTK-DSTYKDQGSA-N. The full InChI is InChI=1S/C21H24NO3.2C20H21NO4.C18H19NO3.BrH.H2O/c1-3-9-22-10-8-20-17-14-5-4-13(2)18(17)25-19(20)15(23)6-7-21(20,24-12-22)16(22)11-14;2*1-2-8-21-9-7-19-16-12-3-4-13(22)17(16)25-18(19)14(23)5-6-20(19,24-11-21)15(21)10-12;1-10-2-3-11-8-13-18-5-4-12(20)16-17(18,14(11)15(10)22-16)6-7-19(13)9-21-18;;/h3-5,16,19H,1,6-12H2,2H3;2*2-4,15,18H,1,5-11H2;2-3,13,16H,4-9H2,1H3;1H;1H2/q+1;;;;;/t16-,19+,20+,21-,22?;;;13-,16+,17+,18-;;/m1..1../s1.

What are the key properties of 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate?

8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate has a molecular weight of 1413.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate is sourced from PubChem (CID 157405610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).