bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)

C152H232N8O24 — CID 157370773

About bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)

bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) (PubChem CID 157370773) has the molecular formula C152H232N8O24 and a molecular weight of 2605.87 g/mol. Its IUPAC name is bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol).

Molecular Properties

• Compound Name: bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
• PubChem CID: 157370773
• Molecular Formula: C152H232N8O24
• Molecular Weight: 2605.87 g/mol
• Exact Mass: 2604.03
• IUPAC Name: bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)
• SMILES: [2H]C1([2H])[C@@H](O)[C@@]([2H])(CC(C)C)C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])[C@@H](O)[C@@]([2H])(CC(C)C)C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](CC(C)C)[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](CC(C)C)[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21
• InChI: InChI=1S/8C19H29NO3/c8*1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t8*14-,16-,17+/m00000000/s1/i2*1D3,7D2,11D2,12D,17D;2*1D3,7D2,11D2,12D;2*10D2,11D2,14D;2*11D2,17D/t4*12?,14-,16-,17+;4m
• InChIKey: BJSRZXHAVWYWGR-RNGREJPISA-N
• XLogP: 24.24
• TPSA: 335.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.87
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The IUPAC name of bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) (CID 157370773) is bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol).

What is the SMILES notation for bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The canonical SMILES for bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) is [2H]C1([2H])[C@@H](O)[C@@]([2H])(CC(C)C)C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])[C@@H](O)[C@@]([2H])(CC(C)C)C([2H])([2H])N2CCc3cc(OC)c(OC)cc3[C@@H]21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](CC(C)C)[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.[2H]C1([2H])[C@H](CC(C)C)[C@]([2H])(O)C[C@H]2c3cc(OC)c(OC)cc3CCN21.

What is the InChIKey of bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

The InChIKey is BJSRZXHAVWYWGR-RNGREJPISA-N. The full InChI is InChI=1S/8C19H29NO3/c8*1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8*8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t8*14-,16-,17+/m00000000/s1/i2*1D3,7D2,11D2,12D,17D;2*1D3,7D2,11D2,12D;2*10D2,11D2,14D;2*11D2,17D/t4*12?,14-,16-,17+;4m.

What are the key properties of bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol)?

bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) has a molecular weight of 2605.87 g/mol, XLogP of 24.24, 36 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3S,11bS)-4,4-dideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-1,1,3,4,4-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,6,7,11b-tetrahydrobenzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-9,10-dimethoxy-3-(2-methylpropyl)-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol);bis((2R,3S,11bS)-2,4,4-trideuterio-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-9,10-dimethoxy-3,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-ol) is sourced from PubChem (CID 157370773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).