[email protected]
CAS 126737-42-6 Acetylsventenic acid molecular structure lightbox
CAS RN: 126737-42-6

Acetylsventenic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126737-42-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

126737-42-6 / (1R,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 126737-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126737-42-6
Multi CAS
No
Molecular Formula
C22H32O4
Molecular Weight
360.500000
Exact Mass
360.230060
SMILES
CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@]14C[C@H](CC3)C(=C)C4)C
InChI
InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20+,21+,22+/m1/s1
InChIKey
OTGKWSJHAGHYIW-RNXAVOFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
98.38
TPSA
63.6

LogP / Solubility

WLOGP
4.58
MLOGP
4.05
XLogP3
4.5
Consensus LogP
4.38
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

Customers Also Viewed

Get In Touch

Contact Us