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CAS 672941-64-9 3-O-(2’E ,4’Z-decadienoyl)-20-deoxyingenol molecular structure lightbox
CAS RN: 672941-64-9

3-O-(2’E ,4’Z-decadienoyl)-20-deoxyingenol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS672941-64-9
  • Purity/Analytical Methods: >99.0%
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672941-64-9 / (5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) deca-2,4-dienoate

Standard CAS: 672941-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
672941-64-9
Multi CAS
Yes
Molecular Formula
C30H42O5
Molecular Weight
482.600000
Exact Mass
482.303224
InChI
InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey
JZIBSDBSLIKLEM-SPXYNGGESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
136.24
TPSA
83.83

LogP / Solubility

WLOGP
5.09
MLOGP
4.51
XLogP3
5
Consensus LogP
4.87
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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