CAS RN: 389122-01-4
3,29-O-dibenzoyloxykarounidiol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS389122-01-4
- Purity/Analytical Methods: >99.0%
389122-01-4 / [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate
Basic Information
CAS
389122-01-4
Multi CAS
Yes
Molecular Formula
C44H56O4
Molecular Weight
648.900000
Exact Mass
648.417860
InChI
InChI=1S/C44H56O4/c1-39(2)34-19-18-33-32(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)20-23-44(7)35-28-40(3,24-25-41(35,4)26-27-43(33,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-18,20,34-36H,19,21-29H2,1-7H3/t34-,35+,36+,40+,41+,42+,43+,44-/m0/s1
InChIKey
RTSZUVCSDUONDF-GJSTXJOSSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
191.38
TPSA
52.6
LogP / Solubility
WLOGP
10.79
MLOGP
9.55
XLogP3
11.4
Consensus LogP
10.58
Log S (ESOL)
-10.52
Class (ESOL)
Insoluble
Log S (Ali)
-12.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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![CAS 389130-06-7 (S)-(+)-(8,9,10,11,12,13,14,15-OCTAHYDRO-3,5-DIOXA-4-PHOSPHA-CYCLOHEPTA[2,1-A:3,4-A’]DINAPHTHALEN-4-YL)DIMETHYLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/389130-06-7.gif)
