(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride

C151H192Cl6N14O18 — CID 157470550

IUPAC(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride
SMILESC=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)C1O5.CO[C@@]12CCCC[C@@]13CC[N+](C)(CC1CC1)[C@@H]2Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C28H29N3O3.C28H31N3O3.C24H30N2O3.2C24H32N2O3.C23H32N2O3.6ClH/c1-31(14-15-6-7-15)11-10-27-22-16-8-9-18(26(29)32)24(22)34-25(27)23-19(13-28(27,33)21(31)12-16)17-4-2-3-5-20(17)30-23;1-31(15-16-6-7-16)11-10-27-14-22-20(18-4-2-3-5-21(18)30-22)13-28(27,34)23(31)12-17-8-9-19(26(29)33)25(32)24(17)27;1-14-8-9-24(28-3)18-12-16-6-7-17(22(25)27)20-19(16)23(24,21(14)29-20)10-11-26(18,2)13-15-4-5-15;2*1-15-8-9-24(29-3)19-12-17-6-7-18(22(25)28)21(27)20(17)23(24,13-15)10-11-26(19,2)14-16-4-5-16;1-25(14-15-5-6-15)12-11-22-9-3-4-10-23(22,28-2)18(25)13-16-7-8-17(21(24)27)20(26)19(16)22;;;;;;/h2-5,8-9,15,21,25,30,33H,6-7,10-14H2,1H3,(H-,29,32);2-5,8-9,16,23,30,34H,6-7,10-15H2,1H3,(H2-,29,32,33);6-7,15,18,21H,1,4-5,8-13H2,2-3H3,(H-,25,27);2*6-7,16,19H,1,4-5,8-14H2,2-3H3,(H2-,25,27,28);7-8,15,18H,3-6,9-14H2,1-2H3,(H2-,24,26,27);6*1H/t21-,25?,27+,28-,31?;23-,27-,28-,31?;18-,21?,23+,24-,26?;2*19-,23-,24-,26?;18-,22+,23-,25?;;;;;;/m111111....../s1
InChIKeyMYEAWEIEEXUWFV-JQAKWOHCSA-N
MW2703.99 g/mol
LogP-0.28
Rot. Bonds22

About (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride

(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride (PubChem CID 157470550) has the molecular formula C151H192Cl6N14O18 and a molecular weight of 2703.99 g/mol. Its IUPAC name is (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride.

Molecular Properties

Compound Name(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride
PubChem CID157470550
Molecular FormulaC151H192Cl6N14O18
Molecular Weight2703.99 g/mol
Exact Mass2699.27
IUPAC Name(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride
SMILESC=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)C1O5.CO[C@@]12CCCC[C@@]13CC[N+](C)(CC1CC1)[C@@H]2Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C28H29N3O3.C28H31N3O3.C24H30N2O3.2C24H32N2O3.C23H32N2O3.6ClH/c1-31(14-15-6-7-15)11-10-27-22-16-8-9-18(26(29)32)24(22)34-25(27)23-19(13-28(27,33)21(31)12-16)17-4-2-3-5-20(17)30-23;1-31(15-16-6-7-16)11-10-27-14-22-20(18-4-2-3-5-21(18)30-22)13-28(27,34)23(31)12-17-8-9-19(26(29)33)25(32)24(17)27;1-14-8-9-24(28-3)18-12-16-6-7-17(22(25)27)20-19(16)23(24,21(14)29-20)10-11-26(18,2)13-15-4-5-15;2*1-15-8-9-24(29-3)19-12-17-6-7-18(22(25)28)21(27)20(17)23(24,13-15)10-11-26(19,2)14-16-4-5-16;1-25(14-15-5-6-15)12-11-22-9-3-4-10-23(22,28-2)18(25)13-16-7-8-17(21(24)27)20(26)19(16)22;;;;;;/h2-5,8-9,15,21,25,30,33H,6-7,10-14H2,1H3,(H-,29,32);2-5,8-9,16,23,30,34H,6-7,10-15H2,1H3,(H2-,29,32,33);6-7,15,18,21H,1,4-5,8-13H2,2-3H3,(H-,25,27);2*6-7,16,19H,1,4-5,8-14H2,2-3H3,(H2-,25,27,28);7-8,15,18H,3-6,9-14H2,1-2H3,(H2-,24,26,27);6*1H/t21-,25?,27+,28-,31?;23-,27-,28-,31?;18-,21?,23+,24-,26?;2*19-,23-,24-,26?;18-,22+,23-,25?;;;;;;/m111111....../s1
InChIKeyMYEAWEIEEXUWFV-JQAKWOHCSA-N
XLogP-0.28
TPSA466.88 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002703.99
LogP ≤ 5-0.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride?
The IUPAC name of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride (CID 157470550) is (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride.
What is the SMILES notation for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride?
The canonical SMILES for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride is C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c(O)c4[C@@]2(CC[N+]3(C)CC2CC2)C1.C=C1CC[C@@]2(OC)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)C1O5.CO[C@@]12CCCC[C@@]13CC[N+](C)(CC1CC1)[C@@H]2Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23Cc4[nH]c5ccccc5c4C[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4OC2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride?
The InChIKey is MYEAWEIEEXUWFV-JQAKWOHCSA-N. The full InChI is InChI=1S/C28H29N3O3.C28H31N3O3.C24H30N2O3.2C24H32N2O3.C23H32N2O3.6ClH/c1-31(14-15-6-7-15)11-10-27-22-16-8-9-18(26(29)32)24(22)34-25(27)23-19(13-28(27,33)21(31)12-16)17-4-2-3-5-20(17)30-23;1-31(15-16-6-7-16)11-10-27-14-22-20(18-4-2-3-5-21(18)30-22)13-28(27,34)23(31)12-17-8-9-19(26(29)33)25(32)24(17)27;1-14-8-9-24(28-3)18-12-16-6-7-17(22(25)27)20-19(16)23(24,21(14)29-20)10-11-26(18,2)13-15-4-5-15;2*1-15-8-9-24(29-3)19-12-17-6-7-18(22(25)28)21(27)20(17)23(24,13-15)10-11-26(19,2)14-16-4-5-16;1-25(14-15-5-6-15)12-11-22-9-3-4-10-23(22,28-2)18(25)13-16-7-8-17(21(24)27)20(26)19(16)22;;;;;;/h2-5,8-9,15,21,25,30,33H,6-7,10-14H2,1H3,(H-,29,32);2-5,8-9,16,23,30,34H,6-7,10-15H2,1H3,(H2-,29,32,33);6-7,15,18,21H,1,4-5,8-13H2,2-3H3,(H-,25,27);2*6-7,16,19H,1,4-5,8-14H2,2-3H3,(H2-,25,27,28);7-8,15,18H,3-6,9-14H2,1-2H3,(H2-,24,26,27);6*1H/t21-,25?,27+,28-,31?;23-,27-,28-,31?;18-,21?,23+,24-,26?;2*19-,23-,24-,26?;18-,22+,23-,25?;;;;;;/m111111....../s1.
What are the key properties of (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride?
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride has a molecular weight of 2703.99 g/mol, XLogP of -0.28, 22 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-methoxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydroxy-24-methyl-4-aza-24-azoniahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-19-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;bis((1S,9R,10S)-17-(cyclopropylmethyl)-3-hydroxy-10-methoxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide);(1S,2S,21R)-22-(cyclopropylmethyl)-2-hydroxy-22-methyl-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-16-carboxamide;hexachloride is sourced from PubChem (CID 157470550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).