11-OXO-17,23-EPOXYVERATRAMAN-3-YL HEXOPYRANOSIDE (PSEUDOJERVINE)

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID60957480

Structure

InChI Key HYDDDNUKNMMWBD-WJWSUNTISA-N
Smiles C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
InChI
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15?,17?,19-,20?,21?,22+,23?,25?,26-,27+,29?,30?,31+,32?,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49NO8
Molecular Weight 587.35
AlogP 2.01
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 137.71
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 36069-05-3
NORMAN SUSDAT
PubChem 16398499
ChemSpider 16739509.0
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