[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C32H50N2O7S — CID 175930511

About [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175930511) has the molecular formula C32H50N2O7S and a molecular weight of 606.83 g/mol. Its IUPAC name is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
• PubChem CID: 175930511
• Molecular Formula: C32H50N2O7S
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.33
• IUPAC Name: [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
• SMILES: CC1C=CC=CC1(C)S(=O)(=O)O.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C24H38N2O4.C8H12O3S/c1-14(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;1-7-5-3-4-6-8(7,2)12(9,10)11/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;3-7H,1-2H3,(H,9,10,11)/t17-,19-,20-,23+;/m1./s1
• InChIKey: UCFPCQGJRTUYOK-GJMBNWKXSA-N
• XLogP: 4.96
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?

The IUPAC name of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 175930511) is [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

What is the SMILES notation for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?

The canonical SMILES for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1C=CC=CC1(C)S(=O)(=O)O.COc1cc2c(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 [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?

The InChIKey is UCFPCQGJRTUYOK-GJMBNWKXSA-N. The full InChI is InChI=1S/C24H38N2O4.C8H12O3S/c1-14(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;1-7-5-3-4-6-8(7,2)12(9,10)11/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;3-7H,1-2H3,(H,9,10,11)/t17-,19-,20-,23+;/m1./s1.

What are the key properties of [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 606.83 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175930511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).