(2s,3s,11s,22s,23s,31s,32s,40s,41s,49s,50s,60s)-1,4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,42,44,46,48,51,53-tetracosaazanonadecacyclo[10.3.39.14,24.18,11.110,48.121,33.130,42.139,51.02,6.03,17.019,23.022,26.028,32.031,35.037,41.040,44.046,50.049,53.014,60]hexacontane-5,9,13,16,20,25,29,34,38,43,47,52-dodecone dodecahydrate

• ChemBase ID: 139315
• Molecular Formular: C36H60N24O24
• Molecular Mass: 1213.008
• Monoisotopic Mass: 1212.42122892
• 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(C2)[C@H]2[C@@H]9N(C%11)C(=O)N12)CN1[C@@H]7[C@@H]6N(C1=O)C8)CN1[C@@H]5[C@@H]4N(C1=O)C3.O.O.O.O.O.O.O.O.O.O.O.O
• 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)N6CN7C(=O)N(C4)[C@@H]4N(CN5C3=O)C(=O)N([C@H]74)CN([C@H]26)C1=O.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C36H36N24O12.12H2O/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63;;;;;;;;;;;;/h13-24H,1-12H2;12*1H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-
• InChIKey: OJYUBEBOTWDXDN-BUVXLTGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2s,3s,11s,22s,23s,31s,32s,40s,41s,49s,50s,60s)-1,4,6,8,10,12,14,17,19,21,24,26,28,30,33,35,37,39,42,44,46,48,51,53-tetracosaazanonadecacyclo[10.3.39.1^4,^2^4.1^8,^1^1.1^1^0,^4^8.1^2^1,^3^3.1^3^0,^4^2.1^3^9,^5^1.0^2,^6.0^3,^1^7.0^1^9,^2^3.0^2^2,^2^6.0^2^8,^3^2.0^3^1,^3^5.0^3^7,^4^1.0^4^0,^4^4.0^4^6,^5^0.0^4^9,^5^3.0^1^4,^6^0]hexacontane-5,9,13,16,20,25,29,34,38,43,47,52-dodecone dodecahydrate
• IUPAC Traditional name: cucurbituril dodecahydrate
• Synonyms: Cucurbit[6]uril hydrate; 葫芦脲 水合物

Database IDs

• CAS Number: 80262-44-8
• MDL Number: MFCD05664716
• Beilstein Number: 4933186
• PubChem SID: 24890009; 162233563
• PubChem CID: 16218796

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -5.5435553
• LogD (pH = 7.4): -5.5435553
• Log P: -5.5435553
• Molar Refractivity: 208.248 cm^3
• Polarizability: 82.82902 Å^3
• Polar Surface Area: 282.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

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
• Empirical Formula (Hill Notation): C36H36N24O12 · xH2O

DETAILS

Sigma Aldrich - 94544

Other Notes
Host molecule forming host-guest complexes, e.g. with dyes1,2; with metals3
Packaging
1 g in glass bottle