(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)

C138H174N12O29 — CID 164960862

About (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)

(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) (PubChem CID 164960862) has the molecular formula C138H174N12O29 and a molecular weight of 2466.98 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 164960862
• Molecular Formula: C138H174N12O29
• Molecular Weight: 2466.98 g/mol
• Exact Mass: 2465.26
• IUPAC Name: (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)
• SMILES: CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC(C)=O)c43)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(OC(C)=O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.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\OC)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(O)c21.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12
• InChI: InChI=1S/C23H30N2O4.2C23H30N2O3.C21H28N2O3.2C21H28N2O2.6CO2/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;2*1-5-16-12-25-10-9-17-22-19(7-6-8-21(22)28-15(3)26)24-23(17)20(25)11-18(16)14(2)13-27-4;1-4-14-11-23-9-8-21(25)19-16(6-5-7-18(19)24)22-20(21)17(23)10-15(14)13(2)12-26-3;2*1-4-14-11-23-9-8-15-20-17(6-5-7-19(20)24)22-21(15)18(23)10-16(14)13(2)12-25-3;6*2-1-3/h6-8,13,16-17,19,27H,5,9-12H2,1-4H3;2*6-8,13,16,18,20,24H,5,9-12H2,1-4H3;5-7,12,14-15,17,24-25H,4,8-11H2,1-3H3;2*5-7,12,14,16,18,22,24H,4,8-11H2,1-3H3;;;;;;/b3*14-13-;3*13-12-;;;;;;/t16-,17-,19+,23+;2*16-,18-,20+;14-,15-,17+,21+;2*14-,16-,18+;;;;;;/m111111....../s1/i;20D;;17D
• InChIKey: BUXPZAURTIRGJR-GKBKDNAZSA-N
• XLogP: 21.31
• TPSA: 547.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.98
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC(C)=O)c43)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.CC[C@@H]1CN2CCc3c([nH]c4cccc(OC(C)=O)c34)[C@@H]2C[C@@H]1/C(C)=C\OC.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\OC)[C@H](CC)CN1CC[C@@]1(O)C2=Nc2cccc(O)c21.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12.

What is the InChIKey of (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)?

The InChIKey is BUXPZAURTIRGJR-GKBKDNAZSA-N. The full InChI is InChI=1S/C23H30N2O4.2C23H30N2O3.C21H28N2O3.2C21H28N2O2.6CO2/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;2*1-5-16-12-25-10-9-17-22-19(7-6-8-21(22)28-15(3)26)24-23(17)20(25)11-18(16)14(2)13-27-4;1-4-14-11-23-9-8-21(25)19-16(6-5-7-18(19)24)22-20(21)17(23)10-15(14)13(2)12-26-3;2*1-4-14-11-23-9-8-15-20-17(6-5-7-19(20)24)22-21(15)18(23)10-16(14)13(2)12-25-3;6*2-1-3/h6-8,13,16-17,19,27H,5,9-12H2,1-4H3;2*6-8,13,16,18,20,24H,5,9-12H2,1-4H3;5-7,12,14-15,17,24-25H,4,8-11H2,1-3H3;2*5-7,12,14,16,18,22,24H,4,8-11H2,1-3H3;;;;;;/b3*14-13-;3*13-12-;;;;;;/t16-,17-,19+,23+;2*16-,18-,20+;14-,15-,17+,21+;2*14-,16-,18+;;;;;;/m111111....../s1/i;20D;;17D;;;;;;;;.

What are the key properties of (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)?

(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) has a molecular weight of 2466.98 g/mol, XLogP of 21.31, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 164960862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).