[(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

C40H65Br2N2O4+ — CID 91405066

About [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

[(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate (PubChem CID 91405066) has the molecular formula C40H65Br2N2O4+ and a molecular weight of 797.78 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
• PubChem CID: 91405066
• Molecular Formula: C40H65Br2N2O4+
• Molecular Weight: 797.78 g/mol
• Exact Mass: 795.33
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC[C@@H](C(Br)(CBr)C[N+]34CCN(CC3)CC4)[C@@H]1[C@H]1CCC3[C@@]4(C)CCC(OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C40H65Br2N2O4/c1-27(45)47-26-39-15-10-30(40(42,24-41)25-44-21-18-43(19-22-44)20-23-44)34(39)29-8-9-32-36(5)13-12-33(48-28(2)46)35(3,4)31(36)11-14-38(32,7)37(29,6)16-17-39/h29-34H,8-26H2,1-7H3/q+1/t29-,30-,31+,32?,33?,34+,36+,37-,38-,39-,40?/m1/s1
• InChIKey: IRMLKDQZTFRVOD-MLNANROTSA-N
• XLogP: 8.24
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.78
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate (CID 91405066) is [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate is CC(=O)OC[C@]12CC[C@@H](C(Br)(CBr)C[N+]34CCN(CC3)CC4)[C@@H]1[C@H]1CCC3[C@@]4(C)CCC(OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?

The InChIKey is IRMLKDQZTFRVOD-MLNANROTSA-N. The full InChI is InChI=1S/C40H65Br2N2O4/c1-27(45)47-26-39-15-10-30(40(42,24-41)25-44-21-18-43(19-22-44)20-23-44)34(39)29-8-9-32-36(5)13-12-33(48-28(2)46)35(3,4)31(36)11-14-38(32,7)37(29,6)16-17-39/h29-34H,8-26H2,1-7H3/q+1/t29-,30-,31+,32?,33?,34+,36+,37-,38-,39-,40?/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?

[(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate has a molecular weight of 797.78 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bS)-9-acetyloxy-1-[1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-2,3-dibromopropan-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate is sourced from PubChem (CID 91405066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).