(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)

C115H150F3N10O21SV3-3 — CID 163539289

About (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)

(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) (PubChem CID 163539289) has the molecular formula C115H150F3N10O21SV3-3 and a molecular weight of 2250.41 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 163539289
• Molecular Formula: C115H150F3N10O21SV3-3
• Molecular Weight: 2250.41 g/mol
• Exact Mass: 2248.90
• IUPAC Name: (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)
• SMILES: CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(OS(=O)(=O)C(F)(F)F)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(C)=O.[CH3-].[CH3-].[CH3-].[V].[V].[V]
• InChI: InChI=1S/C23H27F3N2O6S.C23H30N2O3.3C22H28N2O4.3CH3.3V/c1-4-14-11-28-9-8-22(19(28)10-15(14)16(12-33-3)13(2)29)21(30)20-17(27-22)6-5-7-18(20)34-35(31,32)23(24,25)26;1-5-15-12-25-10-9-16-22-19(7-6-8-21(22)28-4)24-23(16)20(25)11-17(15)18(13-27-3)14(2)26;1-4-14-11-24-9-8-22(27)20-17(6-5-7-19(20)26)23-21(22)18(24)10-15(14)16(12-28-3)13(2)25;2*1-4-14-11-24-9-8-22(19(24)10-15(14)16(12-28-3)13(2)25)21(27)20-17(23-22)6-5-7-18(20)26;;;;;;/h5-7,12,14-15,19,27H,4,8-11H2,1-3H3;6-8,13,15,17,20,24H,5,9-12H2,1-4H3;5-7,12,14-15,18,26-27H,4,8-11H2,1-3H3;2*5-7,12,14-15,19,23,26H,4,8-11H2,1-3H3;3*1H3;;;/q;;;;;3*-1;;;/b16-12-;18-13-;3*16-12-;;;;;;/t14-,15+,19?,22+;15-,17+,20+;14-,15+,18+,22+;2*14-,15+,19?,22+;;;;;;/m11111....../s1
• InChIKey: XEAOSAITXWILPX-FQXGETINSA-N
• XLogP: 17.95
• TPSA: 396.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2250.41
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CC[C@]3(Nc4cccc(OS(=O)(=O)C(F)(F)F)c4C3=O)C2C[C@@H]1/C(=C\OC)C(C)=O.CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(C)=O.[CH3-].[CH3-].[CH3-].[V].[V].[V].

What is the InChIKey of (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)?

The InChIKey is XEAOSAITXWILPX-FQXGETINSA-N. The full InChI is InChI=1S/C23H27F3N2O6S.C23H30N2O3.3C22H28N2O4.3CH3.3V/c1-4-14-11-28-9-8-22(19(28)10-15(14)16(12-33-3)13(2)29)21(30)20-17(27-22)6-5-7-18(20)34-35(31,32)23(24,25)26;1-5-15-12-25-10-9-16-22-19(7-6-8-21(22)28-4)24-23(16)20(25)11-17(15)18(13-27-3)14(2)26;1-4-14-11-24-9-8-22(27)20-17(6-5-7-19(20)26)23-21(22)18(24)10-15(14)16(12-28-3)13(2)25;2*1-4-14-11-24-9-8-22(19(24)10-15(14)16(12-28-3)13(2)25)21(27)20-17(23-22)6-5-7-18(20)26;;;;;;/h5-7,12,14-15,19,27H,4,8-11H2,1-3H3;6-8,13,15,17,20,24H,5,9-12H2,1-4H3;5-7,12,14-15,18,26-27H,4,8-11H2,1-3H3;2*5-7,12,14-15,19,23,26H,4,8-11H2,1-3H3;3*1H3;;;/q;;;;;3*-1;;;/b16-12-;18-13-;3*16-12-;;;;;;/t14-,15+,19?,22+;15-,17+,20+;14-,15+,18+,22+;2*14-,15+,19?,22+;;;;;;/m11111....../s1.

What are the key properties of (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)?

(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) has a molecular weight of 2250.41 g/mol, XLogP of 17.95, 23 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 163539289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).