(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol

C48H52N3O11+ — CID 68821431

IUPAC(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol
SMILESCOc1cc([C@H]2c3cc4c(cc3[C@H](CCN(C)CCN(C)C)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O.COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O
InChIInChI=1S/C28H36N2O7.C20H15NO4/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5;1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3;3-9H,10H2,1-2H3/p+1/t17-,20-,25-,26+;/m0./s1
InChIKeyAKEYUOKFOJZJBE-IFVHIBCLSA-O
MW846.95 g/mol
LogP6.45
Rot. Bonds10

About (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol

(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol (PubChem CID 68821431) has the molecular formula C48H52N3O11+ and a molecular weight of 846.95 g/mol. Its IUPAC name is (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol.

Molecular Properties

Compound Name(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol
PubChem CID68821431
Molecular FormulaC48H52N3O11+
Molecular Weight846.95 g/mol
Exact Mass846.36
IUPAC Name(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol
SMILESCOc1cc([C@H]2c3cc4c(cc3[C@H](CCN(C)CCN(C)C)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O.COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O
InChIInChI=1S/C28H36N2O7.C20H15NO4/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5;1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3;3-9H,10H2,1-2H3/p+1/t17-,20-,25-,26+;/m0./s1
InChIKeyAKEYUOKFOJZJBE-IFVHIBCLSA-O
XLogP6.45
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.95
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol?
The IUPAC name of (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol (CID 68821431) is (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol.
What is the SMILES notation for (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol?
The canonical SMILES for (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol is COc1cc([C@H]2c3cc4c(cc3[C@H](CCN(C)CCN(C)C)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O.COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O.
What is the InChIKey of (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol?
The InChIKey is AKEYUOKFOJZJBE-IFVHIBCLSA-O. The full InChI is InChI=1S/C28H36N2O7.C20H15NO4/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5;1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3;3-9H,10H2,1-2H3/p+1/t17-,20-,25-,26+;/m0./s1.
What are the key properties of (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol?
(5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol has a molecular weight of 846.95 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS,9R)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol is sourced from PubChem (CID 68821431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).