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Chemical structure of Hernandesine

GC38490

Hernandesine

Also known as (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene

Hernandesine (Hernandezine) is isolated from T· flavum L

ChemicalCAS6681-13-6MW652.78FormulaC39H44N2O7
CAS number
6681-13-6
Molecular weight
652.78
Formula
C39H44N2O7
Solubility
Soluble in DMSO
InChIKey
FUZMQNZACIFDBL-KYJUHHDHSA-N
Catalogue number
GC38490
Brand
GLPBIO
Computed properties PubChem CID 72343 · XLogP 6.4 · TPSA 71.1 Ų · H-bond donors 0
XLogP
6.4
TPSA
71.1 Ų
H-bond donors
0
H-bond acceptors
9
Rotatable bonds
5
Heavy atoms
48

SMILES CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

Computed descriptors from PubChem (CID 72343), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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