CAS RN: 1210299-29-8
Trigochinin 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.20260610 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1210299-29-8
- Purity/Analytical Methods: >99.0%
1210299-29-8 / [(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-triacetyloxy-9-benzoyloxy-2,6-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-15-yl] benzoate
orb1681110 | AKOS040762802
Basic Information
CAS
1210299-29-8
Multi CAS
Yes
Molecular Formula
C40H46O13
Molecular Weight
734.800000
Exact Mass
734.293842
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1O)O4)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C40H46O13/c1-20(2)39(52-35(46)27-17-13-10-14-18-27)31(48-23(5)41)22(4)38(47)28-19-21(3)30(44)40(28)36(51-34(45)26-15-11-9-12-16-26)37(8,53-40)32(49-24(6)42)29(38)33(39)50-25(7)43/h9-18,21-22,28-33,36,44,47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1
InChIKey
OKLWSKVRHPYESG-OCTBZWLUSA-N
Synonyms
orb1681110
AKOS040762802
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
2
Molar refractivity
184.81
TPSA
181.19
LogP / Solubility
WLOGP
3.73
MLOGP
3.35
XLogP3
4.5
Consensus LogP
3.86
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.55
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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