CAS RN: 140460-42-0
Heteroclitin C
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.20250430 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS140460-42-0
- Purity/Analytical Methods: >99.0%
140460-42-0 / [(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
Basic Information
CAS
140460-42-0
Multi CAS
No
Molecular Formula
C28H34O8
Molecular Weight
498.600000
Exact Mass
498.225368
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
InChI
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3
InChIKey
PZUDCPSZWPLXKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
134.5
TPSA
81.68
LogP / Solubility
WLOGP
5.5
MLOGP
4.87
XLogP3
5.8
Consensus LogP
5.39
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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