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CAS Number
2412953-12-7
Molecular Formula
C72H112O49S8
Molecular Weight
2018.12

Chemical Information

Sugammadex sulfoxide diastereomer-2
CAS Number2412953-12-7
PubChem CID170900931
IUPAC Name3-[[(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,51R,53R,54R,55R,56R)-10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylmethyl)-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]methylsulfanyl]propanoic acid
Molecular FormulaC72H112O49S8
Molecular Weight2018.2
XLogP-12.1
Topological Polar Surface Area983
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count57
Rotatable Bond Count40
Heavy Atom Count129
Formal Charge0
Complexity3570
SMILES
C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H](C([C@H]6O)O)O[C@@H]7[C@H](O[C@@H](C([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CS(=O)CCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O
InChI
InChI=1S/C72H112O49S8/c73-33(74)1-9-122-17-25-57-41(89)49(97)65(106-25)115-58-26(18-123-10-2-34(75)76)108-67(51(99)43(58)91)117-60-28(20-125-12-4-36(79)80)110-69(53(101)45(60)93)119-62-30(22-127-14-6-38(83)84)112-71(55(103)47(62)95)121-64-32(24-129(105)16-8-40(87)88)113-72(56(104)48(64)96)120-63-31(23-128-15-7-39(85)86)111-70(54(102)46(63)94)118-61-29(21-126-13-5-37(81)82)109-68(52(100)44(61)92)116-59-27(19-124-11-3-35(77)78)107-66(114-57)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)/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-,129?/m1/s1
InChIKey
UDOKSJKXWJNGPK-JAYARVMOSA-N
Chemical Structure
2D Structure
2D structure of Sugammadex sulfoxide diastereomer-2
CAS: 2412953-12-7
CID: 170900931
Formula: C72H112O49S8
MW: 2018.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2018.2
XLogP3-12.1
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count57
Rotatable Bond Count40
Exact Mass2016.4037893
Monoisotopic Mass2016.4037893
Topological Polar Surface Area983 Ų
Heavy Atom Count129
Formal Charge0
Complexity3570
Isotope Atom Count0
Defined Atom Stereocenter Count38
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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