CAS 5975-78-0|(3S)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione|2,4-Dihydroxy-6-(10-hydroxy-6-oxoundecyl)benzoic acid μ-lactone|Zearalanone|zanon...

General Information

Structure

Molecular Formula

C₁₈H₂₄O₅

Molecular Mass

320.38016

Exact Mass

320.16237387

Charge

InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1

InChIKey

APJDQUGPCJRQRJ-LBPRGKRZSA-N

Canonic Smiles

C[C@H]1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O

Isomeric Smiles

C[C@H]1CCCC(=O)CCCCCc2cc(cc(c2C(=O)O1)O)O

Calculated Properties

JChem

Acid pKa

8.677321

H Acceptors

H Donor

LogD (pH = 5.5)

4.6531005

LogD (pH = 7.4)

4.6311846

Log P

4.653387

Molar Refractivity

87.2229

Polarizability

33.664333

Polar Surface Area

83.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(3S)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione

Synonyms

2,4-Dihydroxy-6-(10-hydroxy-6-oxoundecyl)benzoic acid μ-lactoneZearalanoneZanone(3S)-3,4,5,6,9,10,11,12-Octahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dioneZearalanoneP 1502(S)-Zearalanone6-(10-hydroxy-6-oxoundecyl)-β-resorcylic Acid μ-LactoneZAN

IUPAC Traditional name

zanone

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID