bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

C72H114N6O12 — CID 159620409

About bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate

bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 159620409) has the molecular formula C72H114N6O12 and a molecular weight of 1276.86 g/mol. Its IUPAC name is bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 159620409
• Molecular Formula: C72H114N6O12
• Molecular Weight: 1276.86 g/mol
• Exact Mass: 1275.98
• IUPAC Name: bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/3C24H38N2O4/c3*1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h3*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20+,23+;2*17-,19-,20+,23-/m100/s1/i5D3;2*1D3,5D3,9D2,14D/tm;2*14?,17-,19-,20+,23-
• InChIKey: MNVAQMSZCHGMQB-HEXVKKEJSA-N
• XLogP: 10.69
• TPSA: 222.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.86
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 159620409) is bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is [2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H](C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])CN1CC2.[2H]C([2H])([2H])Oc1cc2c(cc1OC)[C@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.

What is the InChIKey of bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is MNVAQMSZCHGMQB-HEXVKKEJSA-N. The full InChI is InChI=1S/3C24H38N2O4/c3*1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h3*10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20+,23+;2*17-,19-,20+,23-/m100/s1/i5D3;2*1D3,5D3,9D2,14D/tm;2*14?,17-,19-,20+,23-.

What are the key properties of bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate?

bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1276.86 g/mol, XLogP of 10.69, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 159620409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).