CAS 76-80-2|(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,2<s...

General Information

Structure

Molecular Formula

C₂₃H₂₂O₇

Molecular Mass

410.41658

Exact Mass

410.13655304

Charge

InChI

InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1

InChIKey

AQBZCCQCDWNNJQ-AUSIDOKSSA-N

Canonic Smiles

COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C

Isomeric Smiles

CC1(C=Cc2c(O1)ccc1c2O[C@@H]2COc3cc(c(cc3[C@@]2(C1=O)O)OC)OC)C

Calculated Properties

JChem

Acid pKa

11.072497

H Acceptors

H Donor

LogD (pH = 5.5)

2.712687

LogD (pH = 7.4)

2.712596

Log P

2.7126882

Molar Refractivity

108.464

Polarizability

41.91155

Polar Surface Area

83.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15,17,19-heptaen-13-one

IUPAC Traditional name

tephrosin (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15,17,19-heptaen-13-one

Synonyms

Tephrosin12aβ-hydroxydeguelinTephrosin

Names and Identifiers

Registration numbers

PubChem CID

114909

CAS Number

76-80-2

Wikipedia Title

Tephrosin