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CAS 77181-26-1 Acetylaconitine molecular structure lightbox
CAS RN: 77181-26-1

Acetylaconitine

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  • Product code: starshine_CAS77181-26-1
  • Purity/Analytical Methods: >99.0%
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77181-26-1 / [(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 77181-26-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77181-26-1
Multi CAS
Yes
Molecular Formula
C36H49NO12
Molecular Weight
687.800000
Exact Mass
687.325476
InChI
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
InChIKey
RIPYIJVYDYCPKW-NNSXUSQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
2
Molar refractivity
170.02
TPSA
159.52

LogP / Solubility

WLOGP
1.22
MLOGP
1.13
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

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)
-6.05

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
10

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