Positand 1 | SBID = 1217 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 23 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 23.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C120H144Cl8N8O16 | ||
| M / g/mol: | 2238.09536 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Positand 1
- Preferred Abbreviation: P1
- IUPAC Name:
- CAS:
- CID: -400
- InChiKey: WOQWPKIRLUYEKF-ZAYADXDKSA-F
- InChi: InChI=1S/C120H144N8O16.8ClH/c1-121(2,3)33-25-29-97-101-61-103-98(30-26-34-122(4,5)6)105-63-107-100(32-28-36-124(10,11)12)108-64-106-99(31-27-35-123(7,8)9)104-62-102(97)110-66-112(104)140-119-79-48-92-59-94(50-79)134-86-42-76(72-128(22,23)24)44-88(56-86)136-96-52-80-51-95(60-96)135-87-43-75(71-127(19,20)21)41-85(55-87)133-93-49-78-47-91(58-93)131-83-39-73(69-125(13,14)15)37-81(53-83)129-89-45-77(46-90(57-89)130-82-38-74(70-126(16,17)18)40-84(54-82)132-92)117(138-110)137-109(101)65-111(103)139-118(78)141-113(105)67-115(107)143-120(80)144-116(108)68-114(106)142-119;;;;;;;;/h37-68,97-100,117-120H,25-36,69-72H2,1-24H3;8*1H/q+8;;;;;;;;/p-8/t97-,98+,99-,100?,117-,118+,119-,120+;;;;;;;;
- CanoSmiles: [H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)([H])C5=CC(O6)=CC(OC7=CC8=CC(C[N+](C)(C)C)=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=CC(OC%12=CC%13=CC(C[N+](C)(C)C)=C%12)=C%11)([H])OC%14=C(C%10([H])CCC[N+](C)(C)C)C=C%15C(O[C@](C%16=CC%17=CC(O%13)=C%16)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC(C[N+](C)(C)C)=C%20)=CC(OC%21=CC6=CC(C[N+](C)(C)C)=C%21)=C%19)([H])OC3=C2)=C4C=C%18[C@]%15([H])CCC[N+](C)(C)C)=C%14)CCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
- IsoSmiles: [H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)([H])C5=CC(O6)=CC(OC7=CC8=CC(C[N+](C)(C)C)=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=CC(OC%12=CC%13=CC(C[N+](C)(C)C)=C%12)=C%11)([H])OC%14=C(C%10([H])CCC[N+](C)(C)C)C=C%15C(O[C@](C%16=CC%17=CC(O%13)=C%16)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC(C[N+](C)(C)C)=C%20)=CC(OC%21=CC6=CC(C[N+](C)(C)C)=C%21)=C%19)([H])OC3=C2)=C4C=C%18[C@]%15([H])CCC[N+](C)(C)C)=C%14)CCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
