![CAS 111187-15-6 (2R)-2,3-Bis[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl beta-D-galactopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/111187-15-6.gif)
CAS RN: 111187-15-6
(2R)-2,3-Bis[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl beta-D-galactopyranoside
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS111187-15-6
- Purity/Analytical Methods: >99.0%
111187-15-6 / [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
C45H78O10 | MFCD28964235 | [2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9E,12E)-octadeca-9,12-dienoate
Basic Information
CAS
111187-15-6
Multi CAS
Yes
Molecular Formula
C45H78O10
Molecular Weight
779.100000
Exact Mass
778.559499
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKey
BROOMPUVDPTGEG-WVZYQCMWSA-N
Synonyms
C45H78O10
MFCD28964235
[2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9E,12E)-octadeca-9,12-dienoate
Computed Properties
Structural Parameters
Heavy atom count
55
Fraction Csp3
0.78
Rotatable bonds
35
H-bond acceptors
10
H-bond donors
4
Molar refractivity
219.27
TPSA
151.98
LogP / Solubility
WLOGP
8.88
MLOGP
7.89
XLogP3
11.4
Consensus LogP
9.39
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-12.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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