CAS RN: 115783-44-3
ent-Atisane-3β,16α,17-triol
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.20251225 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS115783-44-3
- Purity/Analytical Methods: >99.0%
115783-44-3 / 13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
ent-Atisane-3beta,16alpha,17-triol | ent-Atisane-3|A,16|A,17-triol | (1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
Basic Information
CAS
115783-44-3
Multi CAS
Yes
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
SMILES
CC1(C2CCC34CCC(CC3C2(CCC1O)C)C(C4)(CO)O)C
InChI
InChI=1S/C20H34O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-16,21-23H,4-12H2,1-3H3
InChIKey
MGZCTUDLVVCKCA-UHFFFAOYSA-N
Synonyms
ent-Atisane-3beta,16alpha,17-triol
ent-Atisane-3|A,16|A,17-triol
(1S,4S,6R,9S,10R,12S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-diol
CHEMBL459911
orb1682666
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
89.77
TPSA
60.69
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
10
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