3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid

C31H44N2O7S — CID 129102622

About 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid

3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid (PubChem CID 129102622) has the molecular formula C31H44N2O7S and a molecular weight of 588.77 g/mol. Its IUPAC name is 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid
• PubChem CID: 129102622
• Molecular Formula: C31H44N2O7S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.29
• IUPAC Name: 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)Cc3cc(S(=O)(=O)O)ccc3C)CN1CC2
• InChI: InChI=1S/C31H44N2O7S/c1-18(2)30(32)31(34)40-27-16-26-25-15-29(39-6)28(38-5)14-21(25)9-10-33(26)17-23(27)12-19(3)11-22-13-24(41(35,36)37)8-7-20(22)4/h7-8,13-15,18-19,23,26-27,30H,9-12,16-17,32H2,1-6H3,(H,35,36,37)/t19?,23-,26-,27-,30+/m1/s1
• InChIKey: WYAOXQYJNPMPNM-SYANLOALSA-N
• XLogP: 4.34
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.34
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 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid (CID 129102622) is 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid.

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

The canonical SMILES for 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)Cc3cc(S(=O)(=O)O)ccc3C)CN1CC2.

What is the InChIKey of 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid?

The InChIKey is WYAOXQYJNPMPNM-SYANLOALSA-N. The full InChI is InChI=1S/C31H44N2O7S/c1-18(2)30(32)31(34)40-27-16-26-25-15-29(39-6)28(38-5)14-21(25)9-10-33(26)17-23(27)12-19(3)11-22-13-24(41(35,36)37)8-7-20(22)4/h7-8,13-15,18-19,23,26-27,30H,9-12,16-17,32H2,1-6H3,(H,35,36,37)/t19?,23-,26-,27-,30+/m1/s1.

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

3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid has a molecular weight of 588.77 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R,3R,11bR)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 129102622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).