TIGILANOL TIGLATE

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Synonyms
Status
Molecule Category Free-form
UNII R1ZJT87990
EPA CompTox DTXSID601029530

Structure

InChI Key YLQZMOUMDYVSQR-FOWZUWBHSA-N
Smiles C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3C(C)(C)[C@]13OC(=O)[C@@H](C)CC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
InChI
InChI=1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42O10
Molecular Weight 562.66
AlogP 1.23
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 163.12
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 943001-56-7
ChEMBL CHEMBL3989916
FDA SRS R1ZJT87990
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