CAS 3080-20-4 β-Anhydrouzarigenin molecular structure

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CAS RN: 3080-20-4

β-Anhydrouzarigenin

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3080-20-4 / 3-[(3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

beta-Anhydroepidigitoxigenin | anhydroepidigitoxigenin | 3-[(3S,5S,8R,9S,10S,13R,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 3080-20-4 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

3080-20-4

Multi CAS

Yes

Molecular Formula

C23H32O3

Molecular Weight

356.500000

Exact Mass

356.235145

SMILES

CC12CCC(CC1CCC3C2CCC4(C3=CCC4C5=CC(=O)OC5)C)O

InChI

InChI=1S/C23H32O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h6,11,15-18,20,24H,3-5,7-10,12-13H2,1-2H3/t15-,16-,17-,18+,20-,22-,23+/m0/s1

InChIKey

FXWZKNUSMJAEKJ-LZELGGJRSA-N

Synonyms

beta-Anhydroepidigitoxigenin anhydroepidigitoxigenin 3-[(3S,5S,8R,9S,10S,13R,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 3-((3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one RefChem:119203

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.78

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

100.24

TPSA

46.53

LogP / Solubility

WLOGP

4.41

MLOGP

3.9

XLogP3

Consensus LogP

4.1

Log S (ESOL)

-4.76

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.67

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.76

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.76

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

β-Anhydrouzarigenin

Product Availability

3080-20-4 / 3-[(3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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