CAS 128-58-5|30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione...

General Information

Structure

Molecular Formula

C₃₆H₂₂O₄

Molecular Mass

518.55748

Exact Mass

518.15180918

Charge

InChI

InChI=1S/C36H22O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16,19,25H,1-2H3

InChIKey

LECAYYRHWOWNHN-UHFFFAOYSA-N

Canonic Smiles

COC1=CC2c3ccccc3C(=O)C3=C2C2=C1c1c(OC)cc4c5c1c(C2C=C3)ccc5C(=O)c1c4cccc1

Isomeric Smiles

COC1=CC2c3ccccc3C(=O)C3=C2C2=C1c1c(OC)cc4c5ccccc5C(=O)c5ccc(C2C=C3)c1c45

Calculated Properties

JChem

Acid pKa

11.978381

H Acceptors

H Donor

LogD (pH = 5.5)

5.1393237

LogD (pH = 7.4)

5.1393123

Log P

5.1393237

Molar Refractivity

158.6113

Polarizability

61.376335

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione

IUPAC Traditional name

30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione

Synonyms

16,17-DIMETHOXYVIOLANTHRONE

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID