ISDA: 6SUY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LVT

IUPAC Name: octa-anionic calix[4]arene

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2cc(c1)Cc1cccc(c1)Cc1cccc(c1)Cc1cccc(c1)C2

InChI: InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2

InChI Key: GQPLZGRPYWLBPW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C36 H32 O24 S4

Molecular weight: 976.885

Hydrogen Bond Acceptor: 24

Hydrogen Bond Donor: 8

Rotatable Bonds: 20

Heavy Atoms: 64

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey	InChI	1.03	JUMSFKUQLZLREY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
SMILES	CACTVS	3.385	OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	100972959