CAS 88337-96-6 15-ACETOXY-3ALPHA,7ALPHA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE molecular structure

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CAS RN: 88337-96-6

15-ACETOXY-3ALPHA,7ALPHA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE

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Product code: starshine_CAS88337-96-6
Purity/Analytical Methods: >99.0%

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88337-96-6 / (3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate

Standard CAS: 88337-96-6 Multi CAS: Yes

Basic Information Physical Properties Computed Properties

Basic Information

CAS

88337-96-6

Multi CAS

Yes

Molecular Formula

C17H22O7

Molecular Weight

338.400000

Exact Mass

338.136553

InChI

InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

InChIKey

IDGRYIRJIFKTAN-HTJQZXIKSA-N

Physical Properties

Melting Point

140 - 141 °C

Physical Description

Solid

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.76

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

79.91

TPSA

105.59

LogP / Solubility

WLOGP

-0.27

MLOGP

-0.22

XLogP3

-0.7

Consensus LogP

-0.4

Log S (ESOL)

-1.64

Class (ESOL)

Soluble

Log S (Ali)

-2.14

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-1.88

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.97

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

9.5

15-ACETOXY-3ALPHA,7ALPHA-DIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE

Product Availability

88337-96-6 / (3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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