CAS RN: 220880-90-0
2,3-O-Isopropylidenyl euscaphic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260605 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS220880-90-0
- Purity/Analytical Methods: >99.0%
220880-90-0 / (1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
Basic Information
CAS
220880-90-0
Multi CAS
No
Molecular Formula
C33H52O5
Molecular Weight
528.800000
Exact Mass
528.381475
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35)/t19-,21-,22+,23-,24-,25-,29+,30-,31-,32-,33+/m1/s1
InChIKey
UKGZFGGRLJUNFM-LIOKCZDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
147.27
TPSA
75.99
LogP / Solubility
WLOGP
6.97
MLOGP
6.18
XLogP3
6.5
Consensus LogP
6.55
Log S (ESOL)
-7.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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