CAS RN: 113558-03-5
1,2,3,19-Tetrahydroxy-12-ursen-28-oic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250821 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS113558-03-5
- Purity/Analytical Methods: >99.0%
113558-03-5 / (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
1,2,3,19-Tetrahydroxy-12-ursen-28-oic acid | CID 73554041 | NEA55803
Basic Information
CAS
113558-03-5
Multi CAS
Yes
Molecular Formula
C30H48O6
Molecular Weight
504.700000
Exact Mass
504.345089
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)
InChIKey
VULLSLYDWNGNKZ-UHFFFAOYSA-N
Synonyms
1,2,3,19-Tetrahydroxy-12-ursen-28-oic acid
CID 73554041
NEA55803
VEA21198
MFCD11040996
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
5
Molar refractivity
136.85
TPSA
118.22
LogP / Solubility
WLOGP
4.15
MLOGP
3.69
XLogP3
4
Consensus LogP
3.95
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86
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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