• ChemBase ID: 144725
• Molecular Formular: C48H51ClN32O17
• Molecular Mass: 1383.57574
• Monoisotopic Mass: 1382.37984601
• SMILES: C1N2C(=O)N3[C@@H]4[C@H]2N2C(=O)N4CN4C(=O)N5CN6[C@H]7N(C(=O)N8[C@H]7N(C6=O)CN6C(=O)N7CN9[C@H]%10N(C(=O)N%11[C@H]%10N(C9=O)CN9C(=O)N%10CN%12[C@H]%13N(C(=O)N%14[C@H]%13N(C%12=O)CN%12C(=O)N(C2)[C@H]2[C@H]%12N(C%14)C(=O)N12)CN1[C@H]%10[C@H]9N(C1=O)C%11)CN1[C@@H]7[C@@H]6N(C1=O)C8)CN1[C@H]5[C@@H]4N(C1=O)C3.O.Cl
• Canonical SMILES: O=C1N2CN3C(=O)N4[C@H]5[C@@H]3N3CN6[C@H]2[C@H]2N1CN1C(=O)N7[C@@H]8[C@H]1N(CN2C6=O)C(=O)N8CN1[C@H]2N(C7)C(=O)N6[C@@H]2N(C1=O)CN1[C@H]2N(C6)C(=O)N6[C@H]2N(C1=O)CN1[C@H]2N(C6)C(=O)N6CN7C(=O)N8CN9C(=O)N(C4)[C@@H]4N(CN5C3=O)C(=O)N([C@H]94)CN3[C@H]8[C@H]7N(C3=O)CN([C@@H]26)C1=O.O.Cl
• InChI: InChI=1S/C48H48N32O16.ClH.H2O/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83;;/h17-32H,1-16H2;1H;1H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32?
• InChIKey: COYIBPCTQSGIKE-PNVXYHDISA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Cucurbit[8]uril hydrate; 葫芦[8]脲

Database IDs

• MDL Number: MFCD03456501
• PubChem SID: 162238937
• PubChem CID: 71311119

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -7.391407
• LogD (pH = 7.4): -7.391407
• Log P: -7.391407
• Molar Refractivity: 277.664 cm^3
• Polarizability: 110.43869 Å^3
• Polar Surface Area: 376.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -61°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Contains: acid of crystalization
• Linear Formula: C48H48N32O16 · xH2O · xHCl

DETAILS

Sigma Aldrich - 545228

Other Notes
May contain ca.20% water. Contains acid of crystallization.
Packaging
100 mg in glass bottle