CAS RN: 22255-07-8
Methyl hydroxyangolensate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS22255-07-8
- Purity/Analytical Methods: >99.0%
22255-07-8 / methyl (2S)-2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
Basic Information
CAS
22255-07-8
Multi CAS
No
Molecular Formula
C27H34O8
Molecular Weight
486.600000
Exact Mass
486.225368
SMILES
C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)[C@@H](C(=O)OC)O)C
InChI
InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,22-,25-,26-,27-/m0/s1
InChIKey
GOYZKWCPWBKPIG-KDSQYEHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
122.76
TPSA
112.27
LogP / Solubility
WLOGP
3.53
MLOGP
3.14
XLogP3
2.2
Consensus LogP
2.96
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.12
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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