CAS RN: 142632-32-4
CALANOLIDE A
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS142632-32-4
- Purity/Analytical Methods: >99.0%
142632-32-4 / (16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Basic Information
CAS
142632-32-4
Multi CAS
No
Molecular Formula
C22H26O5
Molecular Weight
370.400000
Exact Mass
370.178024
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O
InChI
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
InChIKey
NIDRYBLTWYFCFV-FMTVUPSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.43
TPSA
68.9
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
3.8
Consensus LogP
4.02
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
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
4.5
Customers Also Viewed
-
4-(4-Carboxy-butyl)-piperidine-1-carboxylic acid tert-butyl ester
- CAS RN: 142638-91-3
- Product Code: SSC-053433
-
-
8-(1,1-Dimethyl-2-propenyl)kaempferol
- CAS RN: 142646-43-3
- Product Code: starshine_CAS142646-43-3
- Purity/Analytical method: >99.0%
-
Benzo[b]thiophene-2-carboximidamide, 4-fluoro-N-hydroxy-5,6-dimethoxy-
- CAS RN: 142648-47-3
- Product Code: starshine_CAS142648-47-3
- Purity/Analytical method: >99.0%
-
-
Imidodicarbonic acid, 2-hydroxy-, 1,3-bis(1,1-dimethylethyl) ester
- CAS RN: 142654-29-3
- Product Code: SSC-053465
![CAS 142648-47-3 Benzo[b]thiophene-2-carboximidamide, 4-fluoro-N-hydroxy-5,6-dimethoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/142648-47-3.gif)
