[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid

C47H72N2O9 — CID 159378855

About [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid

[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 159378855) has the molecular formula C47H72N2O9 and a molecular weight of 809.10 g/mol. Its IUPAC name is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 159378855
• Molecular Formula: C47H72N2O9
• Molecular Weight: 809.10 g/mol
• Exact Mass: 808.52
• IUPAC Name: [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](CO)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)CC(C)(C)CC(=O)O)[C@H](CC(C)C)CN1CC2
• InChI: InChI=1S/C27H41NO6.C20H31NO3/c1-17(2)9-19-15-28-8-7-18-11-23(32-5)24(33-6)12-21(18)22(28)10-20(19)16-34-26(31)14-27(3,4)13-25(29)30;1-13(2)7-15-11-21-6-5-14-9-19(23-3)20(24-4)10-17(14)18(21)8-16(15)12-22/h11-12,17,19-20,22H,7-10,13-16H2,1-6H3,(H,29,30);9-10,13,15-16,18,22H,5-8,11-12H2,1-4H3/t19-,20+,22-;15-,16+,18-/m11/s1
• InChIKey: LKQQCKZDXVPVHY-NTYYHNEISA-N
• XLogP: 8.00
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.10
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid (CID 159378855) is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](CO)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)CC(C)(C)CC(=O)O)[C@H](CC(C)C)CN1CC2.

What is the InChIKey of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is LKQQCKZDXVPVHY-NTYYHNEISA-N. The full InChI is InChI=1S/C27H41NO6.C20H31NO3/c1-17(2)9-19-15-28-8-7-18-11-23(32-5)24(33-6)12-21(18)22(28)10-20(19)16-34-26(31)14-27(3,4)13-25(29)30;1-13(2)7-15-11-21-6-5-14-9-19(23-3)20(24-4)10-17(14)18(21)8-16(15)12-22/h11-12,17,19-20,22H,7-10,13-16H2,1-6H3,(H,29,30);9-10,13,15-16,18,22H,5-8,11-12H2,1-4H3/t19-,20+,22-;15-,16+,18-/m11/s1.

What are the key properties of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 809.10 g/mol, XLogP of 8.00, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 159378855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).