SUGAMMADEX

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 361LPM2T56

Structure

InChI Key WHRODDIHRRDWEW-UHFFFAOYSA-N
Smiles OC1C(O)C2OC3OC(CSCCC(O)=O)C(OC4OC(CSCCC(O)=O)C(OC5OC(CSCCC(O)=O)C(OC6OC(CSCCC(O)=O)C(OC7OC(CSCCC(O)=O)C(OC8OC(CSCCC(O)=O)C(OC9OC(CSCCC(O)=O)C(OC1OC2CSCCC(O)=O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChI
InChI=1S/C72H112O48S8/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H112O48S8
Molecular Weight 2000.41
AlogP -7.68
Hydrogen Bond Acceptor 48.0
Hydrogen Bond Donor 24.0
Number of Rotational Bond 40.0
Polar Surface Area 769.76
Heavy Atoms 128.0

Cross References

Resources Reference
CAS NUMBER 343306-71-8
NORMAN SUSDAT
FDA SRS 361LPM2T56
PubChem 74030550
ChemSpider 21235102.0
CONTENTS