[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)

C136H172N12O22 — CID 165062936

IUPAC[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
SMILESO=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(O)c21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2ccccc21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2ccccc12.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(OC(C)=O)c21
InChIInChI=1S/C23H30N2O4.C23H30N2O2.C21H28N2O2.2C21H28N2O.C21H28N2.6CO2/c1-5-16-12-25-10-9-23(27)21-18(7-6-8-20(21)29-15(3)26)24-22(23)19(25)11-17(16)14(2)13-28-4;1-5-14(3)18-12-20-23-17(10-11-25(20)13-16(18)6-2)22-19(24-23)8-7-9-21(22)27-15(4)26;1-4-13(3)15-11-17-20-21(25,9-10-23(17)12-14(15)5-2)19-16(22-20)7-6-8-18(19)24;1-4-13(3)16-11-18-21-15(9-10-23(18)12-14(16)5-2)20-17(22-21)7-6-8-19(20)24;1-4-14(3)16-12-19-20-21(24,10-11-23(19)13-15(16)5-2)17-8-6-7-9-18(17)22-20;1-4-14(3)18-12-20-21-17(10-11-23(20)13-15(18)5-2)16-8-6-7-9-19(16)22-21;6*2-1-3/h6-8,13,16-17,19,27H,5,9-12H2,1-4H3;5,7-9,16,18,20,24H,6,10-13H2,1-4H3;4,6-8,14-15,17,24-25H,5,9-12H2,1-3H3;4,6-8,14,16,18,22,24H,5,9-12H2,1-3H3;4,6-9,15-16,19,24H,5,10-13H2,1-3H3;4,6-9,15,18,20,22H,5,10-13H2,1-3H3;;;;;;/b14-13-;14-5-;2*13-4-;2*14-4-;;;;;;/t16-,17-,19+,23+;16-,18-,20+;14-,15-,17+,21+;14-,16-,18+;15-,16-,19+,21+;15-,18-,20+;;;;;;/m111111....../s1/i19D;20D;17D;18D;19D;20D;;;;;;
InChIKeyRMQDHXYSQXUUSN-MIFKRQMOSA-N
MW2332.97 g/mol
LogP22.72
Rot. Bonds15

About [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)

[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) (PubChem CID 165062936) has the molecular formula C136H172N12O22 and a molecular weight of 2332.97 g/mol. Its IUPAC name is [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide).

Molecular Properties

Compound Name[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
PubChem CID165062936
Molecular FormulaC136H172N12O22
Molecular Weight2332.97 g/mol
Exact Mass2331.31
IUPAC Name[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
SMILESO=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(O)c21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2ccccc21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2ccccc12.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(OC(C)=O)c21
InChIInChI=1S/C23H30N2O4.C23H30N2O2.C21H28N2O2.2C21H28N2O.C21H28N2.6CO2/c1-5-16-12-25-10-9-23(27)21-18(7-6-8-20(21)29-15(3)26)24-22(23)19(25)11-17(16)14(2)13-28-4;1-5-14(3)18-12-20-23-17(10-11-25(20)13-16(18)6-2)22-19(24-23)8-7-9-21(22)27-15(4)26;1-4-13(3)15-11-17-20-21(25,9-10-23(17)12-14(15)5-2)19-16(22-20)7-6-8-18(19)24;1-4-13(3)16-11-18-21-15(9-10-23(18)12-14(16)5-2)20-17(22-21)7-6-8-19(20)24;1-4-14(3)16-12-19-20-21(24,10-11-23(19)13-15(16)5-2)17-8-6-7-9-18(17)22-20;1-4-14(3)18-12-20-21-17(10-11-23(20)13-15(18)5-2)16-8-6-7-9-19(16)22-21;6*2-1-3/h6-8,13,16-17,19,27H,5,9-12H2,1-4H3;5,7-9,16,18,20,24H,6,10-13H2,1-4H3;4,6-8,14-15,17,24-25H,5,9-12H2,1-3H3;4,6-8,14,16,18,22,24H,5,9-12H2,1-3H3;4,6-9,15-16,19,24H,5,10-13H2,1-3H3;4,6-9,15,18,20,22H,5,10-13H2,1-3H3;;;;;;/b14-13-;14-5-;2*13-4-;2*14-4-;;;;;;/t16-,17-,19+,23+;16-,18-,20+;14-,15-,17+,21+;14-,16-,18+;15-,16-,19+,21+;15-,18-,20+;;;;;;/m111111....../s1/i19D;20D;17D;18D;19D;20D;;;;;;
InChIKeyRMQDHXYSQXUUSN-MIFKRQMOSA-N
XLogP22.72
TPSA471.71 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002332.97
LogP ≤ 522.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;bis((2S,3S,12bS)-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-8-ol);[(2S,3S,12bS)-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
CID 164960862
[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate
CID 164755789
(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 165020189
(2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)
CID 165023755
(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
CID 159409764
(E)-3-[(2S,3S,7aS,12bS)-3-ethyl-7a,8-dihydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-4-methoxybut-3-en-2-one;(E)-3-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-4-methoxybut-3-en-2-one;carbanide;bis((2S,6'S,7'S)-6'-ethyl-4-hydroxy-7'-[(E)-1-methoxy-3-oxobut-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one);[(2S,6'S,7'S)-6'-ethyl-7'-[(E)-1-methoxy-3-oxobut-1-en-2-yl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-4-yl] trifluoromethanesulfonate;tris(vanadium)
CID 163539289
methyl (Z)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 15764978
methyl (Z)-2-(3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 134610750
methyl 2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171034939
methyl (Z)-2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 130473898
methyl (E)-2-[(3R,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 154672889
methyl 2-(3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 78299246

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)?
The IUPAC name of [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) (CID 165062936) is [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide).
What is the SMILES notation for [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)?
The canonical SMILES for [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) is O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(O)c21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2ccccc21.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2ccccc12.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(OC(C)=O)c21.
What is the InChIKey of [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)?
The InChIKey is RMQDHXYSQXUUSN-MIFKRQMOSA-N. The full InChI is InChI=1S/C23H30N2O4.C23H30N2O2.C21H28N2O2.2C21H28N2O.C21H28N2.6CO2/c1-5-16-12-25-10-9-23(27)21-18(7-6-8-20(21)29-15(3)26)24-22(23)19(25)11-17(16)14(2)13-28-4;1-5-14(3)18-12-20-23-17(10-11-25(20)13-16(18)6-2)22-19(24-23)8-7-9-21(22)27-15(4)26;1-4-13(3)15-11-17-20-21(25,9-10-23(17)12-14(15)5-2)19-16(22-20)7-6-8-18(19)24;1-4-13(3)16-11-18-21-15(9-10-23(18)12-14(16)5-2)20-17(22-21)7-6-8-19(20)24;1-4-14(3)16-12-19-20-21(24,10-11-23(19)13-15(16)5-2)17-8-6-7-9-18(17)22-20;1-4-14(3)18-12-20-21-17(10-11-23(20)13-15(18)5-2)16-8-6-7-9-19(16)22-21;6*2-1-3/h6-8,13,16-17,19,27H,5,9-12H2,1-4H3;5,7-9,16,18,20,24H,6,10-13H2,1-4H3;4,6-8,14-15,17,24-25H,5,9-12H2,1-3H3;4,6-8,14,16,18,22,24H,5,9-12H2,1-3H3;4,6-9,15-16,19,24H,5,10-13H2,1-3H3;4,6-9,15,18,20,22H,5,10-13H2,1-3H3;;;;;;/b14-13-;14-5-;2*13-4-;2*14-4-;;;;;;/t16-,17-,19+,23+;16-,18-,20+;14-,15-,17+,21+;14-,16-,18+;15-,16-,19+,21+;15-,18-,20+;;;;;;/m111111....../s1/i19D;20D;17D;18D;19D;20D;;;;;;.
What are the key properties of [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)?
[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) has a molecular weight of 2332.97 g/mol, XLogP of 22.72, 15 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide) is sourced from PubChem (CID 165062936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).