Cucurbit[5]uril - CAS 259886-49-2

Catalog:	BB076899
Product Name:	Cucurbit[5]uril
CAS:	259886-49-2
Synonyms:	1H,4H,12H,15H-2,14:3,13-Dimethano-5H,6H,7H,8H,9H,10H,11H,16H,17H,18H,19H,20H,21H,22H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,13,14,15a,16a,17a,18a,19a,20a,21a,22a-eicosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-cd:1',2',3'-gh]pentalene-1,4,6,8,10,12,15,17,19,21-decone, decahydro-, stereoisomer; stereoisomer of Decahydro-1H,4H,12H,15H-2,14:3,13-dimethano-5H,6H,7H,8H,9H,10H,11H,16H,17H,18H,19H,20H,21H,22H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,13,14,15a,16a,17a,18a,19a,20a,21a,22a-eicosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno[1',6':5,6,7]cycloocta[1,2,3-cd:1',2',3'-gh]pentalene-1,4,6,8,10,12,15,17,19,21-decone

Technical Data

Molecular Weight:	830.69
Molecular Formula:	C30H30N20O10
Canonical SMILES:	O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C%11N%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(C%12)C%10C9%16)C8C7%15)C6C5%14)C4C3%13)C2%11
InChI:	InChI=1/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+
InChI Key:	VKSVEHYLRGITRK-QVQDFVARNA-N
Density:	2.62±0.1 g/cm3 (Predicted)
Solubility:	Soluble in Aqueous acid
Appearance:	White Solid

Complexity:	1740
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	830.24537723
Formal Charge:	0
Heavy Atom Count:	60
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	830.24537723
Rotatable Bond Count:	0
Topological Polar Surface Area:	236
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-5.7