(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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

C172H198F3N9O31 — CID 157368313

IUPAC(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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
SMILESC.C=C(C)C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5.C=C1CC[C@@]2(OCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)C1O5.C=C1CC[C@@]2(OCCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.CC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.Cc1cccc(CO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CC[N+]([O-])(CC2CC2)[C@@H]3C6)c1.[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H31NO5.C26H26N2O4.C26H25NO5.C25H33NO4.C24H31NO4.C22H26N2O5.C20H22F3NO4.CH4/c1-17-3-2-4-19(13-17)16-33-28-10-9-22(31)26-27(28)11-12-29(32,15-18-5-6-18)23(28)14-20-7-8-21(30)25(34-26)24(20)27;1-14(2)13-28(31)10-9-25-21-15-7-8-19(29)23(21)32-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22;28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)31-22(17)24-25(26,21(15)23(18)32-24)9-10-27(20,30)13-14-5-6-14;1-3-4-13-29-25-10-9-16(2)23-24(25)11-12-26(28,15-17-5-6-17)20(25)14-18-7-8-19(27)22(30-23)21(18)24;1-3-12-28-24-9-8-15(2)22-23(24)10-11-25(27,14-16-4-5-16)19(24)13-17-6-7-18(26)21(29-22)20(17)23;1-12(25)23-22-7-6-16(27)20-21(22)8-9-24(28,11-13-2-3-13)17(22)10-14-4-5-15(26)19(29-20)18(14)21;1-11-4-5-19(26)14-10-12-2-3-13(25)16-15(12)18(19,17(11)28-16)6-8-24(14,27)9-7-20(21,22)23;/h2-4,7-8,13,18,23,26,30H,5-6,9-12,14-16H2,1H3;3-8,20,24,27,29-30H,1,9-13H2,2H3;1-4,7-8,14,20,24,28-29H,5-6,9-13H2;7-8,17,20,23,27H,2-6,9-15H2,1H3;6-7,16,19,22,26H,2-5,8-14H2,1H3;4-5,13,17,20,26H,2-3,6-11H2,1H3,(H,23,25);2-3,14,17,25-26H,1,4-10H2;1H4/t23-,26+,27+,28-,29?;20-,24+,25+,26-,28?;20-,24+,25+,26-,27?;20-,23+,24+,25-,26?;19-,22?,23+,24-,25?;17-,20+,21+,22-,24?;14-,17+,18+,19-,24?;/m1111111./s1
InChIKeyBJLKEOQMTGSWFF-QORRZDCYSA-N
MW2944.50 g/mol
LogP25.37
Rot. Bonds25

About (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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

(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 (PubChem CID 157368313) has the molecular formula C172H198F3N9O31 and a molecular weight of 2944.50 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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
PubChem CID157368313
Molecular FormulaC172H198F3N9O31
Molecular Weight2944.50 g/mol
Exact Mass2942.41
IUPAC Name(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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
SMILESC.C=C(C)C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5.C=C1CC[C@@]2(OCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)C1O5.C=C1CC[C@@]2(OCCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.CC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.Cc1cccc(CO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CC[N+]([O-])(CC2CC2)[C@@H]3C6)c1.[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIInChI=1S/C28H31NO5.C26H26N2O4.C26H25NO5.C25H33NO4.C24H31NO4.C22H26N2O5.C20H22F3NO4.CH4/c1-17-3-2-4-19(13-17)16-33-28-10-9-22(31)26-27(28)11-12-29(32,15-18-5-6-18)23(28)14-20-7-8-21(30)25(34-26)24(20)27;1-14(2)13-28(31)10-9-25-21-15-7-8-19(29)23(21)32-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22;28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)31-22(17)24-25(26,21(15)23(18)32-24)9-10-27(20,30)13-14-5-6-14;1-3-4-13-29-25-10-9-16(2)23-24(25)11-12-26(28,15-17-5-6-17)20(25)14-18-7-8-19(27)22(30-23)21(18)24;1-3-12-28-24-9-8-15(2)22-23(24)10-11-25(27,14-16-4-5-16)19(24)13-17-6-7-18(26)21(29-22)20(17)23;1-12(25)23-22-7-6-16(27)20-21(22)8-9-24(28,11-13-2-3-13)17(22)10-14-4-5-15(26)19(29-20)18(14)21;1-11-4-5-19(26)14-10-12-2-3-13(25)16-15(12)18(19,17(11)28-16)6-8-24(14,27)9-7-20(21,22)23;/h2-4,7-8,13,18,23,26,30H,5-6,9-12,14-16H2,1H3;3-8,20,24,27,29-30H,1,9-13H2,2H3;1-4,7-8,14,20,24,28-29H,5-6,9-13H2;7-8,17,20,23,27H,2-6,9-15H2,1H3;6-7,16,19,22,26H,2-5,8-14H2,1H3;4-5,13,17,20,26H,2-3,6-11H2,1H3,(H,23,25);2-3,14,17,25-26H,1,4-10H2;1H4/t23-,26+,27+,28-,29?;20-,24+,25+,26-,28?;20-,24+,25+,26-,27?;20-,23+,24+,25-,26?;19-,22?,23+,24-,25?;17-,20+,21+,22-,24?;14-,17+,18+,19-,24?;/m1111111./s1
InChIKeyBJLKEOQMTGSWFF-QORRZDCYSA-N
XLogP25.37
TPSA548.19 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002944.50
LogP ≤ 525.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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?
The IUPAC name of (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 (CID 157368313) is (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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.
What is the SMILES notation for (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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?
The canonical SMILES for (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 is C.C=C(C)C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5.C=C1CC[C@@]2(OCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)C1O5.C=C1CC[C@@]2(OCCCC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CC2CC2)[C@H]1O5.CC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.Cc1cccc(CO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CC[N+]([O-])(CC2CC2)[C@@H]3C6)c1.[O-][N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5.
What is the InChIKey of (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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?
The InChIKey is BJLKEOQMTGSWFF-QORRZDCYSA-N. The full InChI is InChI=1S/C28H31NO5.C26H26N2O4.C26H25NO5.C25H33NO4.C24H31NO4.C22H26N2O5.C20H22F3NO4.CH4/c1-17-3-2-4-19(13-17)16-33-28-10-9-22(31)26-27(28)11-12-29(32,15-18-5-6-18)23(28)14-20-7-8-21(30)25(34-26)24(20)27;1-14(2)13-28(31)10-9-25-21-15-7-8-19(29)23(21)32-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22;28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)31-22(17)24-25(26,21(15)23(18)32-24)9-10-27(20,30)13-14-5-6-14;1-3-4-13-29-25-10-9-16(2)23-24(25)11-12-26(28,15-17-5-6-17)20(25)14-18-7-8-19(27)22(30-23)21(18)24;1-3-12-28-24-9-8-15(2)22-23(24)10-11-25(27,14-16-4-5-16)19(24)13-17-6-7-18(26)21(29-22)20(17)23;1-12(25)23-22-7-6-16(27)20-21(22)8-9-24(28,11-13-2-3-13)17(22)10-14-4-5-15(26)19(29-20)18(14)21;1-11-4-5-19(26)14-10-12-2-3-13(25)16-15(12)18(19,17(11)28-16)6-8-24(14,27)9-7-20(21,22)23;/h2-4,7-8,13,18,23,26,30H,5-6,9-12,14-16H2,1H3;3-8,20,24,27,29-30H,1,9-13H2,2H3;1-4,7-8,14,20,24,28-29H,5-6,9-13H2;7-8,17,20,23,27H,2-6,9-15H2,1H3;6-7,16,19,22,26H,2-5,8-14H2,1H3;4-5,13,17,20,26H,2-3,6-11H2,1H3,(H,23,25);2-3,14,17,25-26H,1,4-10H2;1H4/t23-,26+,27+,28-,29?;20-,24+,25+,26-,28?;20-,24+,25+,26-,27?;20-,23+,24+,25-,26?;19-,22?,23+,24-,25?;17-,20+,21+,22-,24?;14-,17+,18+,19-,24?;/m1111111./s1.
What are the key properties of (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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?
(4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 has a molecular weight of 2944.50 g/mol, XLogP of 25.37, 25 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-4a-butoxy-3-(cyclopropylmethyl)-7-methylidene-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-[(3-methylphenyl)methoxy]-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;N-[(4R,4aS,7aR,12bR)-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]acetamide;(4R,4aS,7aS,12bS)-7-methylidene-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-3-oxido-4a-propoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol;(1S,2S,13R,21R)-22-(cyclopropylmethyl)-22-oxido-11,14-dioxa-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;methane;(1S,2S,13R,21R)-22-(2-methylprop-2-enyl)-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 is sourced from PubChem (CID 157368313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).