CAS RN: 1318158-89-2
Cardenolide B-1
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250923 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1318158-89-2
- Purity/Analytical Methods: >99.0%
1318158-89-2 / 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
Basic Information
CAS
1318158-89-2
Multi CAS
No
Molecular Formula
C30H44O8
Molecular Weight
532.700000
Exact Mass
532.303618
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)O)OC)O
InChI
InChI=1S/C30H44O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey
ZIZPCWNXFYPMNP-QMBFAAFNSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
135.84
TPSA
106.98
LogP / Solubility
WLOGP
3.27
MLOGP
2.92
XLogP3
2.2
Consensus LogP
2.8
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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