octasodium 3-({[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis({[(2-carboxylatoethyl)sulfanyl]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}sulfanyl)propanoate

• ChemBase ID: 130518
• Molecular Formular: C72H104Na8O48S8
• Molecular Mass: 2178.00552
• Monoisotopic Mass: 2176.26442734
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CSCCC(=O)[O-])O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CSCCC(=O)[O-])O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)CSCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CSCCC(=O)[O-])[C@H](O)[C@H]5O)CSCCC(=O)[O-])[C@H](O)[C@H]4O)CSCCC(=O)[O-])[C@@H]([C@H]3O)O)CSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C72H112O48S8.8Na/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90;;;;;;;;/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88);;;;;;;;/q;8*+1/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;;;;;;;;/m1......../s1
• InChIKey: KMGKABOMYQLLDJ-VKHHSAQNSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: octasodium 3-({[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis({[(2-carboxylatoethyl)sulfanyl]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}sulfanyl)propanoate
• IUPAC Traditional name: octasodium 3-({[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-10,15,20,25,30,35,40-heptakis({[(2-carboxylatoethyl)sulfanyl]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}sulfanyl)propanoate
• Synonyms: Sugammadex

Database IDs

• CAS Number: 343306-79-6
• PubChem SID: 162224797
• PubChem CID: 6918584
• ATC CODE: V03AB35
• Chemspider ID: 5293781
• KEGG ID: D05940
• Unique Ingredient Identifier: 361LPM2T56
• Wikipedia Title: Sugammadex

CALCULATED PROPERTIES

• Acid pKa: 2.8166935
• H Acceptors: 48
• H Donor: 16
• LogD (pH = 5.5): -19.654716
• LogD (pH = 7.4): -31.796328
• Log P: -5.4171715
• Molar Refractivity: 519.3376 cm^3
• Polarizability: 177.42444 Å^3
• Polar Surface Area: 792.4 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Intravenous
• EU Licence: Bridion