5E-7-oxozeaenol , CAS No.1198574-97-8

CAS: 1198574-97-8 Cat. No.: E978167 EC Number: 683-694-3 PubChem CID: 44120140

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC1CC=CC(=O)C(C(CC=CC2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O

IUPAC Name

(4S,6Z,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

InChIKey

NEQZWEXWOFPKOT-UXGSFGIESA-N

INCHI

1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4-,7-3-/t11-,15-,18+/m0/s1

Isomeric SMILES

C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C\C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O

Alternate CAS

253863-19-3

PubChem CID

44120140

MeSH Entry Terms

8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-benzo(c)(1)oxacyclotetradecine-1,7(8H)-dione;f152A1 compound;FR 148083;FR-148083;FR148083;LL Z1640-2;LL-Z1640-2

Chemical and Physical Properties

• Molecular Weight: 362.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 362.137 Da
• Monoisotopic Mass: 362.137 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1