CAS RN: 72896-40-3
benzoyloxypaeoniflorin
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS72896-40-3
- Purity/Analytical Methods: >99.0%
72896-40-3 / [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
Basic Information
CAS
72896-40-3
Multi CAS
Yes
Molecular Formula
C30H32O13
Molecular Weight
600.600000
Exact Mass
600.184291
InChI
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
VIWQCBZFJFSCLC-HRCYFWENSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
5
Molar refractivity
140.08
TPSA
190.67
LogP / Solubility
WLOGP
0.21
MLOGP
0.24
XLogP3
0.3
Consensus LogP
0.25
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-6.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
2,3,4,9-tetrahydro-1H-Carbazol-2-aMine
- CAS RN: 72898-07-8
- Product Code: starshine_CAS72898-07-8
- Purity/Analytical method: >99.0%
-
-
4-(5-METHYL-1H-PYRAZOL-1-YL)BENZOIC ACID
- CAS RN: 72899-94-6
- Product Code: starshine_CAS72899-94-6
- Purity/Analytical method: >99.0%
-
Bisacodyl Related Compound C (20 mg) (4-[(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenyl acetate)
- CAS RN: 72901-16-7
- Product Code: starshine_CAS72901-16-7
- Purity/Analytical method: >99.0%
-
ANSAMITOCIN DERIV
- CAS RN: 72902-38-6
- Product Code: starshine_CAS72902-38-6
- Purity/Analytical method: >99.0%
-
1,4-cyclohexanedicarboxylicacid,diethylester
- CAS RN: 72903-27-6
- Product Code: starshine_CAS72903-27-6
- Purity/Analytical method: >99.0%
![CAS 72901-16-7 Bisacodyl Related Compound C (20 mg) (4-[(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenyl acetate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72901-16-7.gif)
