CAS RN: 6900-87-4
Hypaconitine, Analytical reference
Product Availability
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2 package records0 with current stock1 grade group
- Product code: LINH811328
6900-87-4 / [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Basic Information
CAS
6900-87-4
Multi CAS
Yes
Molecular Formula
C33H45NO10
Molecular Weight
615.700000
Exact Mass
615.304347
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey
FIDOCHXHMJHKRW-FBYRGYIKSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
2
Molar refractivity
154.46
TPSA
133.22
LogP / Solubility
WLOGP
1.29
MLOGP
1.18
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
