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o-Xylyleneglycoluriltetramer | SBID = 1844 | Compound |
Custom Molecule
Structure
Molecular Properties
Interactions: |
6
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PubChem TPSA/Å2: |
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Ertl TPSA/Å2: |
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Hydrophilicity (PubChem XLogP): |
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Hydrophilicity (Cheng XLogP3): |
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Charge: |
0.0 |
Number of H-Bond Donors: |
0.0 |
Number of H-Bond Acceptors: |
8.0 |
Number of Stereogenic Bonds (E/Z): |
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Number of Stereogenic Atoms (R/S): |
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3D Volume/Å3: |
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Sum Formula: |
C38H36N16O8 |
M / g/mol: |
844.81 |
Complexity: |
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Number of Conformers: |
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Identifiers
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Tags:
typical host
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Name:
o-Xylyleneglycoluriltetramer
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Preferred Abbreviation:
o-Xylyleneglycoluriltetramer
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IUPAC Name:
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CAS:
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CID:
-765
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InChiKey:
ILKDRRCBGRMMGU-VHRLUWJWSA-N
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InChi:
InChI=1S/C38H36N16O8/c55-31-39-9-19-5-1-2-6-20(19)10-40-23(39)25-43(31)13-47-27-29-51(35(47)59)17-53-30-28-49(37(53)61)15-45-26-24-41(33(45)57)11-21-7-3-4-8-22(21)12-42(24)34(58)46(26)16-50(28)38(62)54(30)18-52(29)36(60)48(27)14-44(25)32(40)56/h1-8,23-30H,9-18H2/t23-,24+,25+,26-,27-,28+,29+,30-
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CanoSmiles:
O=C1N2[C@@]3([H])[C@@]4([H])N1CC5=CC=CC=C5CN4C(N3CN(C(N6CN(C(N7CN(C(N8CC(C=CC=C9)=C9C%10)=O)[C@]([C@]8([H])N%10C%11=O)([H])N%11C%12)=O)[C@]([C@]7([H])N%12C%13=O)([H])N%13C%14)=O)[C@]([C@]6([H])N%14C%15=O)([H])N%15C2)=O
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IsoSmiles:
O=C1N2[C@@]3([H])[C@@]4([H])N1CC5=CC=CC=C5CN4C(N3CN(C(N6CN(C(N7CN(C(N8CC(C=CC=C9)=C9C%10)=O)[C@]([C@]8([H])N%10C%11=O)([H])N%11C%12)=O)[C@]([C@]7([H])N%12C%13=O)([H])N%13C%14)=O)[C@]([C@]6([H])N%14C%15=O)([H])N%15C2)=O