Casuarictin

[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate

CAS: 79786-00-8

Molecular Formula	`C41H28O26`
Molecular Weight	936.6 g/mol
LogP	2.1
Topological Polar Surface Area	444.0 A2
Hydrogen Bond Donors	15
Hydrogen Bond Acceptors	26
Rotatable Bonds	3
Exact Mass	936.08685
Heavy Atoms	67
Complexity	1860.0

Chemical Identifiers

CAS Number	79786-00-8
SMILES	`C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O`
InChIKey	`SWRFKGRMQVLMKA-JIZJWZDPSA-N`

📖 Product Overview

Casuarictin (CAS: 79786-00-8) is a chemical compound with molecular formula C41H28O26 and molecular weight 936.6 g/mol. Its IUPAC systematic name is [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate. LogP 2.1 Topological Polar Surface Area 444.0 A2 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 26 Rotatable Bonds 3 Exact Mass 936.08685 Heavy Atoms 67 Complexity 1860.0 InChI Key: SWRFKGRMQVLMKA-JIZJWZDPSA-N. SMILES: C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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