(2s,3s,15s,21s,22s,31s,32s,40s,41s,49s,50s,58s,59s,70s)-1,4,6,8,10,12,14,16,18,20,23,26,28,30,33,35,37,39,42,44,46,48,51,53,55,57,60,62-octacosaazadocosacyclo[14.8.39.14,33.112,15.114,57.120,23.130,42.139,51.148,60.02,6.03,26.08,22.010,21.028,32.031,35.037,41.040,44.046,50.049,53.055,59.058,62.018,70]heptacontane-5,9,13,17,25,29,34,38,43,47,52,56,61,69-tetradecone hydrate hydrochloride

• ChemBase ID: 144724
• Molecular Formular: C42H45ClN28O15
• Molecular Mass: 1217.4383
• Monoisotopic Mass: 1216.33077056
• SMILES: C1N2C(=O)N3[C@@H]4[C@@H]2N2C(=O)N4CN4[C@H]5N(C3)C(=O)N3[C@@H]5N(C4=O)CN4C(=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.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]2[C@H]7N(CN8C(=O)N(C4)[C@H]4N(CN5C3=O)C(=O)N([C@@H]84)CN7C1=O)C(=O)N2C6.O.Cl
• InChI: InChI=1S/C42H42N28O14.ClH.H2O/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;;/h15-28H,1-14H2;1H;1H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
• InChIKey: AYRJHMOIVADVIC-AGNAEYGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2s,3s,15s,21s,22s,31s,32s,40s,41s,49s,50s,58s,59s,70s)-1,4,6,8,10,12,14,16,18,20,23,26,28,30,33,35,37,39,42,44,46,48,51,53,55,57,60,62-octacosaazadocosacyclo[14.8.39.1^4,^3^3.1^1^2,^1^5.1^1^4,^5^7.1^2^0,^2^3.1^3^0,^4^2.1^3^9,^5^1.1^4^8,^6^0.0^2,^6.0^3,^2^6.0^8,^2^2.0^1^0,^2^1.0^2^8,^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,^5^3.0^5^5,^5^9.0^5^8,^6^2.0^1^8,^7^0]heptacontane-5,9,13,17,25,29,34,38,43,47,52,56,61,69-tetradecone hydrate hydrochloride
• IUPAC Traditional name: cucurbit[7]uril hydrate hydrochloride
• Synonyms: Cucurbit[7]uril hydrate; 葫芦[7]脲

Database IDs

• MDL Number: MFCD03456500
• PubChem SID: 162238936
• PubChem CID: 71311118

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): -6.467481
• LogD (pH = 7.4): -6.467481
• Log P: -6.467481
• Molar Refractivity: 242.956 cm^3
• Polarizability: 96.63386 Å^3
• Polar Surface Area: 329.7 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
• Linear Formula: C42H42N28O14 · xH2O · xHCl

DETAILS

Sigma Aldrich - 545201

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