[(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane

C24H42FNO5S3 — CID 160576155

About [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane

[(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane (PubChem CID 160576155) has the molecular formula C24H42FNO5S3 and a molecular weight of 538.80 g/mol. Its IUPAC name is [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane.

Molecular Properties

• Compound Name: [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane
• PubChem CID: 160576155
• Molecular Formula: C24H42FNO5S3
• Molecular Weight: 538.80 g/mol
• Exact Mass: 538.22
• IUPAC Name: [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane
• SMILES: COC(=O)O[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CCC(C)(C)CC[18F].S.S.S
• InChI: InChI=1S/C24H36FNO5.3H2S/c1-24(2,9-10-25)8-6-17-15-26-11-7-16-12-21(28-3)22(29-4)13-18(16)19(26)14-20(17)31-23(27)30-5;;;/h12-13,17,19-20H,6-11,14-15H2,1-5H3;3*1H2/t17-,19-,20-;;;/m0.../s1/i25-1
• InChIKey: RBEDPMWMPDTRRU-NTCJMVMKSA-N
• XLogP: 5.28
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane?

The IUPAC name of [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane (CID 160576155) is [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane.

What is the SMILES notation for [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane?

The canonical SMILES for [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane is COC(=O)O[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CCC(C)(C)CC[18F].S.S.S.

What is the InChIKey of [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane?

The InChIKey is RBEDPMWMPDTRRU-NTCJMVMKSA-N. The full InChI is InChI=1S/C24H36FNO5.3H2S/c1-24(2,9-10-25)8-6-17-15-26-11-7-16-12-21(28-3)22(29-4)13-18(16)19(26)14-20(17)31-23(27)30-5;;;/h12-13,17,19-20H,6-11,14-15H2,1-5H3;3*1H2/t17-,19-,20-;;;/m0.../s1/i25-1;;;.

What are the key properties of [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane?

[(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane has a molecular weight of 538.80 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,11bS)-3-(5-(18F)fluoro-3,3-dimethylpentyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] methyl carbonate;sulfane is sourced from PubChem (CID 160576155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).