(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride

C201H239Cl2F3N10O46+2 — CID 157307765

IUPAC(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride
SMILESC.C.C#CC[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=C1CC[C@]23OCC[N+]4(O)CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@H]34.C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(C)C[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+](O)(CC1CC1)[C@@H]2C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.O=C(O)C(F)(F)F.O=C1CC[C@@]2(OCC3CC3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.[Cl-].[Cl-].[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C26H26N2O4.C24H29NO5.C23H27NO5.C22H25NO6.2C22H27NO5.C20H25NO5.C19H19NO5.C19H21NO4.C2HF3O2.2CH4.2ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)32-24)9-10-28(20,31)13-14-5-6-14;26-17-6-5-16-11-19-24(29-13-15-3-4-15)8-7-18(27)22-23(24,20(16)21(17)30-22)9-10-25(19,28)12-14-1-2-14;1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22;1-12(24)29-22-7-6-16(26)20-21(22)8-9-23(27,11-13-2-3-13)17(22)10-14-4-5-15(25)19(28-20)18(14)21;2*1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21;1-11(2)10-21(25)8-7-19-16-12-3-4-13(22)17(16)26-18(19)14(23)5-6-20(19,24)15(21)9-12;1-2-8-20(24)9-7-18-15-11-3-4-12(21)16(15)25-17(18)13(22)5-6-19(18,23)14(20)10-11;1-11-4-5-19-14-10-12-2-3-13(21)16-15(12)18(19,17(11)24-16)6-7-20(14,22)8-9-23-19;3-2(4,5)1(6)7;;;;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;5-6,14-15,19,22,26H,1-4,7-13H2;2,5-6,14,18,21,25H,1,3-4,7-13H2;4-5,13,17,20,25H,2-3,6-11H2,1H3;5-6,13,17,20,26H,2-4,7-12H2,1H3;5-6,13,17,20,24H,2-4,7-12H2,1H3;3-4,11,15,18,24-25H,5-10H2,1-2H3;1,3-4,14,17,23-24H,5-10H2;2-3,14,17,22H,1,4-10H2;(H,6,7);2*1H4;2*1H/p+2/t20-,24+,25+,26-,28?;19-,22+,23+,24-,25?;18-,21+,22+,23-,24?;3*17-,20+,21+,22-,23?;15-,18+,19+,20-,21?;2*14-,17+,18+,19-,20?;;;;;/m111111111...../s1
InChIKeyHJVZQZSXNQHJGB-TUEOVLJWSA-P
MW3659.05 g/mol
LogP16.76
Rot. Bonds26

About (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride

(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride (PubChem CID 157307765) has the molecular formula C201H239Cl2F3N10O46+2 and a molecular weight of 3659.05 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride
PubChem CID157307765
Molecular FormulaC201H239Cl2F3N10O46+2
Molecular Weight3659.05 g/mol
Exact Mass3655.60
IUPAC Name(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride
SMILESC.C.C#CC[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=C1CC[C@]23OCC[N+]4(O)CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@H]34.C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(C)C[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+](O)(CC1CC1)[C@@H]2C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.O=C(O)C(F)(F)F.O=C1CC[C@@]2(OCC3CC3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.[Cl-].[Cl-].[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C26H26N2O4.C24H29NO5.C23H27NO5.C22H25NO6.2C22H27NO5.C20H25NO5.C19H19NO5.C19H21NO4.C2HF3O2.2CH4.2ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)32-24)9-10-28(20,31)13-14-5-6-14;26-17-6-5-16-11-19-24(29-13-15-3-4-15)8-7-18(27)22-23(24,20(16)21(17)30-22)9-10-25(19,28)12-14-1-2-14;1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22;1-12(24)29-22-7-6-16(26)20-21(22)8-9-23(27,11-13-2-3-13)17(22)10-14-4-5-15(25)19(28-20)18(14)21;2*1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21;1-11(2)10-21(25)8-7-19-16-12-3-4-13(22)17(16)26-18(19)14(23)5-6-20(19,24)15(21)9-12;1-2-8-20(24)9-7-18-15-11-3-4-12(21)16(15)25-17(18)13(22)5-6-19(18,23)14(20)10-11;1-11-4-5-19-14-10-12-2-3-13(21)16-15(12)18(19,17(11)24-16)6-7-20(14,22)8-9-23-19;3-2(4,5)1(6)7;;;;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;5-6,14-15,19,22,26H,1-4,7-13H2;2,5-6,14,18,21,25H,1,3-4,7-13H2;4-5,13,17,20,25H,2-3,6-11H2,1H3;5-6,13,17,20,26H,2-4,7-12H2,1H3;5-6,13,17,20,24H,2-4,7-12H2,1H3;3-4,11,15,18,24-25H,5-10H2,1-2H3;1,3-4,14,17,23-24H,5-10H2;2-3,14,17,22H,1,4-10H2;(H,6,7);2*1H4;2*1H/p+2/t20-,24+,25+,26-,28?;19-,22+,23+,24-,25?;18-,21+,22+,23-,24?;3*17-,20+,21+,22-,23?;15-,18+,19+,20-,21?;2*14-,17+,18+,19-,20?;;;;;/m111111111...../s1
InChIKeyHJVZQZSXNQHJGB-TUEOVLJWSA-P
XLogP16.76
TPSA767.08 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds26
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003659.05
LogP ≤ 516.76
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Analyze (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride?
The IUPAC name of (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride (CID 157307765) is (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride is C.C.C#CC[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=C1CC[C@]23OCC[N+]4(O)CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@H]34.C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.CC(C)C[N+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+](O)(CC1CC1)[C@@H]2C5.CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.O=C(O)C(F)(F)F.O=C1CC[C@@]2(OCC3CC3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.[Cl-].[Cl-].[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride?
The InChIKey is HJVZQZSXNQHJGB-TUEOVLJWSA-P. The full InChI is InChI=1S/C26H26N2O4.C24H29NO5.C23H27NO5.C22H25NO6.2C22H27NO5.C20H25NO5.C19H19NO5.C19H21NO4.C2HF3O2.2CH4.2ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)32-24)9-10-28(20,31)13-14-5-6-14;26-17-6-5-16-11-19-24(29-13-15-3-4-15)8-7-18(27)22-23(24,20(16)21(17)30-22)9-10-25(19,28)12-14-1-2-14;1-2-11-28-23-8-7-17(26)21-22(23)9-10-24(27,13-14-3-4-14)18(23)12-15-5-6-16(25)20(29-21)19(15)22;1-12(24)29-22-7-6-16(26)20-21(22)8-9-23(27,11-13-2-3-13)17(22)10-14-4-5-15(25)19(28-20)18(14)21;2*1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21;1-11(2)10-21(25)8-7-19-16-12-3-4-13(22)17(16)26-18(19)14(23)5-6-20(19,24)15(21)9-12;1-2-8-20(24)9-7-18-15-11-3-4-12(21)16(15)25-17(18)13(22)5-6-19(18,23)14(20)10-11;1-11-4-5-19-14-10-12-2-3-13(21)16-15(12)18(19,17(11)24-16)6-7-20(14,22)8-9-23-19;3-2(4,5)1(6)7;;;;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;5-6,14-15,19,22,26H,1-4,7-13H2;2,5-6,14,18,21,25H,1,3-4,7-13H2;4-5,13,17,20,25H,2-3,6-11H2,1H3;5-6,13,17,20,26H,2-4,7-12H2,1H3;5-6,13,17,20,24H,2-4,7-12H2,1H3;3-4,11,15,18,24-25H,5-10H2,1-2H3;1,3-4,14,17,23-24H,5-10H2;2-3,14,17,22H,1,4-10H2;(H,6,7);2*1H4;2*1H/p+2/t20-,24+,25+,26-,28?;19-,22+,23+,24-,25?;18-,21+,22+,23-,24?;3*17-,20+,21+,22-,23?;15-,18+,19+,20-,21?;2*14-,17+,18+,19-,20?;;;;;/m111111111...../s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride?
(4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride has a molecular weight of 3659.05 g/mol, XLogP of 16.76, 26 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3,4a,9-trihydroxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-3,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl] acetate;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-14-oxa-11-aza-22-azoniaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;(1S,5S,13S,20R)-16-hydroxy-4-methylidene-6,19-dioxa-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-trien-8-ol;methane;2,2,2-trifluoroacetic acid;dichloride is sourced from PubChem (CID 157307765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).