(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride

C167H211Cl7N14O26 — CID 159818775

IUPAC(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride
SMILESC=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C=CC[N+]1(C)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4ccccc4)cc2)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C36H40N2O4.C23H30N2O3.C22H26N2O4.C22H28N2O4.C22H30N2O3.C21H24N2O4.C21H26N2O4.7ClH/c1-38(23-25-7-8-25)20-18-35-22-29(39)15-17-36(35,42)31(38)21-28-13-14-30(33(40)32(28)35)34(41)37-19-16-24-9-11-27(12-10-24)26-5-3-2-4-6-26;1-14-7-8-23(28)18-11-16-5-6-17(21(24)27)20(26)19(16)22(23,12-14)9-10-25(18,2)13-15-3-4-15;1-24(11-12-2-3-12)9-8-21-17-13-4-5-14(20(23)26)18(17)28-19(21)15(25)6-7-22(21,27)16(24)10-13;1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21;1-24(13-14-4-5-14)11-10-21-8-2-3-9-22(21,27)17(24)12-15-6-7-16(20(23)26)19(25)18(15)21;1-3-9-23(2)10-8-20-16-12-4-5-13(19(22)25)17(16)27-18(20)14(24)6-7-21(20,26)15(23)11-12;1-3-9-23(2)10-8-20-12-14(24)6-7-21(20,27)16(23)11-13-4-5-15(19(22)26)18(25)17(13)20;;;;;;;/h2-6,9-14,25,31,42H,7-8,15-23H2,1H3,(H-,37,40,41);5-6,15,18,28H,1,3-4,7-13H2,2H3,(H2-,24,26,27);4-5,12,16,19,27H,2-3,6-11H2,1H3,(H-,23,26);4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27);6-7,14,17,27H,2-5,8-13H2,1H3,(H2-,23,25,26);3-5,15,18,26H,1,6-11H2,2H3,(H-,22,25);3-5,16,27H,1,6-12H2,2H3,(H2-,22,25,26);7*1H/t31-,35-,36-,38?;18-,22-,23-,25?;16-,19?,21+,22-,24?;17-,21-,22-,24?;17-,21+,22-,24?;15-,18?,20+,21-,23?;16-,20-,21-,23?;;;;;;;/m1111111......./s1
InChIKeyRZYCCLMTFRVTBI-PIBQFOMLSA-N
MW3078.77 g/mol
LogP-6.95
Rot. Bonds25

About (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride

(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride (PubChem CID 159818775) has the molecular formula C167H211Cl7N14O26 and a molecular weight of 3078.77 g/mol. Its IUPAC name is (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride.

Molecular Properties

Compound Name(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride
PubChem CID159818775
Molecular FormulaC167H211Cl7N14O26
Molecular Weight3078.77 g/mol
Exact Mass3073.34
IUPAC Name(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride
SMILESC=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C=CC[N+]1(C)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4ccccc4)cc2)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C36H40N2O4.C23H30N2O3.C22H26N2O4.C22H28N2O4.C22H30N2O3.C21H24N2O4.C21H26N2O4.7ClH/c1-38(23-25-7-8-25)20-18-35-22-29(39)15-17-36(35,42)31(38)21-28-13-14-30(33(40)32(28)35)34(41)37-19-16-24-9-11-27(12-10-24)26-5-3-2-4-6-26;1-14-7-8-23(28)18-11-16-5-6-17(21(24)27)20(26)19(16)22(23,12-14)9-10-25(18,2)13-15-3-4-15;1-24(11-12-2-3-12)9-8-21-17-13-4-5-14(20(23)26)18(17)28-19(21)15(25)6-7-22(21,27)16(24)10-13;1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21;1-24(13-14-4-5-14)11-10-21-8-2-3-9-22(21,27)17(24)12-15-6-7-16(20(23)26)19(25)18(15)21;1-3-9-23(2)10-8-20-16-12-4-5-13(19(22)25)17(16)27-18(20)14(24)6-7-21(20,26)15(23)11-12;1-3-9-23(2)10-8-20-12-14(24)6-7-21(20,27)16(23)11-13-4-5-15(19(22)26)18(25)17(13)20;;;;;;;/h2-6,9-14,25,31,42H,7-8,15-23H2,1H3,(H-,37,40,41);5-6,15,18,28H,1,3-4,7-13H2,2H3,(H2-,24,26,27);4-5,12,16,19,27H,2-3,6-11H2,1H3,(H-,23,26);4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27);6-7,14,17,27H,2-5,8-13H2,1H3,(H2-,23,25,26);3-5,15,18,26H,1,6-11H2,2H3,(H-,22,25);3-5,16,27H,1,6-12H2,2H3,(H2-,22,25,26);7*1H/t31-,35-,36-,38?;18-,22-,23-,25?;16-,19?,21+,22-,24?;17-,21-,22-,24?;17-,21+,22-,24?;15-,18?,20+,21-,23?;16-,20-,21-,23?;;;;;;;/m1111111......./s1
InChIKeyRZYCCLMTFRVTBI-PIBQFOMLSA-N
XLogP-6.95
TPSA634.21 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003078.77
LogP ≤ 5-6.95
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Analyze (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride with MolForge

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Related Compounds

(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;iodomethane;diiodide
CID 162167094
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
CID 157269168
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(3S,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
CID 11992463
4a-hydroxy-3-methyl-7-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 123330893
(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150012
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380468
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25129944
bis((4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide);(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-(3-methylbut-2-enyl)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 159798200

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride?
The IUPAC name of (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride (CID 159818775) is (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride.
What is the SMILES notation for (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride?
The canonical SMILES for (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C=CC[N+]1(C)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4ccccc4)cc2)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride?
The InChIKey is RZYCCLMTFRVTBI-PIBQFOMLSA-N. The full InChI is InChI=1S/C36H40N2O4.C23H30N2O3.C22H26N2O4.C22H28N2O4.C22H30N2O3.C21H24N2O4.C21H26N2O4.7ClH/c1-38(23-25-7-8-25)20-18-35-22-29(39)15-17-36(35,42)31(38)21-28-13-14-30(33(40)32(28)35)34(41)37-19-16-24-9-11-27(12-10-24)26-5-3-2-4-6-26;1-14-7-8-23(28)18-11-16-5-6-17(21(24)27)20(26)19(16)22(23,12-14)9-10-25(18,2)13-15-3-4-15;1-24(11-12-2-3-12)9-8-21-17-13-4-5-14(20(23)26)18(17)28-19(21)15(25)6-7-22(21,27)16(24)10-13;1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21;1-24(13-14-4-5-14)11-10-21-8-2-3-9-22(21,27)17(24)12-15-6-7-16(20(23)26)19(25)18(15)21;1-3-9-23(2)10-8-20-16-12-4-5-13(19(22)25)17(16)27-18(20)14(24)6-7-21(20,26)15(23)11-12;1-3-9-23(2)10-8-20-12-14(24)6-7-21(20,27)16(23)11-13-4-5-15(19(22)26)18(25)17(13)20;;;;;;;/h2-6,9-14,25,31,42H,7-8,15-23H2,1H3,(H-,37,40,41);5-6,15,18,28H,1,3-4,7-13H2,2H3,(H2-,24,26,27);4-5,12,16,19,27H,2-3,6-11H2,1H3,(H-,23,26);4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27);6-7,14,17,27H,2-5,8-13H2,1H3,(H2-,23,25,26);3-5,15,18,26H,1,6-11H2,2H3,(H-,22,25);3-5,16,27H,1,6-12H2,2H3,(H2-,22,25,26);7*1H/t31-,35-,36-,38?;18-,22-,23-,25?;16-,19?,21+,22-,24?;17-,21-,22-,24?;17-,21+,22-,24?;15-,18?,20+,21-,23?;16-,20-,21-,23?;;;;;;;/m1111111......./s1.
What are the key properties of (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride?
(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride has a molecular weight of 3078.77 g/mol, XLogP of -6.95, 25 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride is sourced from PubChem (CID 159818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).