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CAS 54706-70-6 Dodecanoic acid ingenol ester molecular structure lightbox
CAS RN: 54706-70-6

Dodecanoic acid ingenol ester

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2 package records0 with current stock2 grade groups
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Batchno.20250205 1mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS54706-70-6
  • Purity/Analytical Methods: >99.0%
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54706-70-6 / [(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate

Standard CAS: 54706-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54706-70-6
Multi CAS
Yes
Molecular Formula
C32H50O7
Molecular Weight
546.700000
Exact Mass
546.355654
InChI
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
InChIKey
FEZDDYPHEHMXLF-YFQQJSGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.81
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
148.54
TPSA
124.29

LogP / Solubility

WLOGP
4.4
MLOGP
3.92
XLogP3
4.7
Consensus LogP
4.34
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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