octasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[(hydrogen phosphonatooxy)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl hydrogen phosphate

• ChemBase ID: 158288
• Molecular Formular: C48H80Na8O64P8
• Molecular Mass: 2112.818648
• Monoisotopic Mass: 2112.00878553
• SMILES: C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)COP(=O)(O)[O-])COP(=O)(O)[O-])COP(=O)(O)[O-])COP(=O)(O)[O-])COP(=O)(O)[O-])COP(=O)(O)[O-])COP(=O)(O)[O-])O)O)OP(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@H]1[C@@H]2O[C@H]3O[C@H](COP(=O)(O)[O-])[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](COP(=O)(O)[O-])[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](COP(=O)(O)[O-])[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2COP(=O)(O)[O-])[C@H](O)[C@H]6O)COP(=O)(O)[O-])[C@H](O)[C@H]5O)COP(=O)(O)[O-])[C@H](O)[C@H]4O)COP(=O)(O)[O-])[C@@H]([C@H]3O)O)COP(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C48H88O64P8.8Na/c49-17-25(57)41-97-9(1-89-113(65,66)67)33(17)105-42-26(58)18(50)35(11(98-42)3-91-115(71,72)73)107-44-28(60)20(52)37(13(100-44)5-93-117(77,78)79)109-46-30(62)22(54)39(15(102-46)7-95-119(83,84)85)111-48-32(64)24(56)40(16(104-48)8-96-120(86,87)88)112-47-31(63)23(55)38(14(103-47)6-94-118(80,81)82)110-45-29(61)21(53)36(12(101-45)4-92-116(74,75)76)108-43-27(59)19(51)34(106-41)10(99-43)2-90-114(68,69)70;;;;;;;;/h9-64H,1-8H2,(H2,65,66,67)(H2,68,69,70)(H2,71,72,73)(H2,74,75,76)(H2,77,78,79)(H2,80,81,82)(H2,83,84,85)(H2,86,87,88);;;;;;;;/q;8*+1/p-8/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-;;;;;;;;/m1......../s1
• InChIKey: OAHSUJOFJLTTTK-KDMCOMQESA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: octasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[(hydrogen phosphonatooxy)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontan-5-yl]methyl hydrogen phosphate
• IUPAC Traditional name: octasodium [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis[(hydrogen phosphonatooxy)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontan-5-yl]methyl hydrogen phosphate
• Synonyms: γ-Cyclodextrin phosphate sodium salt; γ-环糊精磷酸盐 钠盐

Database IDs

• CAS Number: 199684-62-3
• MDL Number: MFCD03095446
• PubChem SID: 162252424
• PubChem CID: 71312637

CALCULATED PROPERTIES

• Acid pKa: 0.6197944
• H Acceptors: 56
• H Donor: 24
• LogD (pH = 5.5): -24.923685
• LogD (pH = 7.4): -29.287334
• Log P: -15.155213
• Molar Refractivity: 337.316 cm^3
• Polarizability: 146.59709 Å^3
• Polar Surface Area: 1028.08 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +108±5°, 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

• Grade: for GC