SPIROSTAN-3-YL 3-O-HEXOPYRANOSYLHEXOPYRANOSIDE (ASPARAGOSIDE C)

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID90975677

Structure

InChI Key ZJCKMLSMXPLTKX-GMUIGVSZSA-N
Smiles C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20?,21?,22?,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H64O13
Molecular Weight 740.43
AlogP 1.44
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 196.99
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 60267-23-4
NORMAN SUSDAT
PubChem 3042720
ChemSpider 2305843.0
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