(2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen

C37H60N2O9S — CID 160805250

About (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen

(2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen (PubChem CID 160805250) has the molecular formula C37H60N2O9S and a molecular weight of 708.96 g/mol. Its IUPAC name is (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen
• PubChem CID: 160805250
• Molecular Formula: C37H60N2O9S
• Molecular Weight: 708.96 g/mol
• Exact Mass: 708.40
• IUPAC Name: (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen
• SMILES: COc1cc2c(cc1O)[C@H]1C[C@H](O)C(CC(C)C)CN1CC2.COc1cc2c(cc1O)[C@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2.CS(=O)(=O)O.[H][H]
• InChI: InChI=1S/2C18H27NO3.CH4O3S.H2/c2*1-11(2)6-13-10-19-5-4-12-7-18(22-3)17(21)8-14(12)15(19)9-16(13)20;1-5(2,3)4;/h2*7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3;1H3,(H,2,3,4);1H/t13?,15-,16+;13-,15+,16-;;/m10../s1
• InChIKey: CDROQEHGGCUHOU-GACYGAIFSA-N
• XLogP: 5.20
• TPSA: 160.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen?

The IUPAC name of (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen (CID 160805250) is (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen.

What is the SMILES notation for (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen?

The canonical SMILES for (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen is COc1cc2c(cc1O)[C@H]1C[C@H](O)C(CC(C)C)CN1CC2.COc1cc2c(cc1O)[C@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2.CS(=O)(=O)O.[H][H].

What is the InChIKey of (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen?

The InChIKey is CDROQEHGGCUHOU-GACYGAIFSA-N. The full InChI is InChI=1S/2C18H27NO3.CH4O3S.H2/c2*1-11(2)6-13-10-19-5-4-12-7-18(22-3)17(21)8-14(12)15(19)9-16(13)20;1-5(2,3)4;/h2*7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3;1H3,(H,2,3,4);1H/t13?,15-,16+;13-,15+,16-;;/m10../s1.

What are the key properties of (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen?

(2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen has a molecular weight of 708.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;(2S,11bR)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol;methanesulfonic acid;molecular hydrogen is sourced from PubChem (CID 160805250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).