CAS RN: 172486-22-5
9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS172486-22-5
- Purity/Analytical Methods: >99.0%
172486-22-5 / [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
Basic Information
CAS
172486-22-5
Multi CAS
No
Molecular Formula
C31H40O10
Molecular Weight
572.600000
Exact Mass
572.262147
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C31H40O10/c1-15-20(34)13-22(39-17(3)32)30(7)24(15)26(40-18(4)33)31(29(5,6)38)14-21(35)16(2)23(31)25(36)27(30)41-28(37)19-11-9-8-10-12-19/h8-12,20-22,24-27,34-36,38H,1,13-14H2,2-7H3/t20-,21-,22-,24-,25+,26-,27-,30+,31-/m0/s1
InChIKey
ZJRNRUMUBVLZKF-SRXXEXFGSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
146.18
TPSA
159.82
LogP / Solubility
WLOGP
2.23
MLOGP
2.01
XLogP3
0.7
Consensus LogP
1.65
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
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)
-4.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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