Basic information
- Standard SMILES
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2- InChIKey
IEQCUEXVAPAFMQ-UHFFFAOYSA-N- Molecular formula
- C39H53N9O15S
- Average molar mass
- 920 g/mol
Overview
See also: beta-Amanitin (annotation moved to).
Names & identifiers
- Preferred name
- 2-[34-Butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
- IUPAC
- 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Names & synonyms
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.beta.-AmanitinC39H53N9O15Sb-AmanitinSCHEMBL3505949CHEMBL1978871SCHEMBL29361208MSK7284IEQCUEXVAPAFMQ-UHFFFAOYSA-NNSC627727FA57612NSC-627727
Show more names
DA-51059NCI60_008881NS00122190G91473beta-Amanitin from Amanita phalloides, ~90% (HPLC)2-[13-(2,3-dihydroxy-1-methyl-propyl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Database identifiers
- PubChem CID
- 2276
- ChEMBL
CHEMBL1978871
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 394 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,840
Related reactions
1 records
Compound notes
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