CAS RN: 117456-87-8
Triptonodiol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS117456-87-8
- Purity/Analytical Methods: >99.0%
117456-87-8 / (1S,4aS,10aR)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SEA45687 | MFCD28100732 | 5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
Basic Information
CAS
117456-87-8
Multi CAS
Yes
Molecular Formula
C21H30O4
Molecular Weight
346.500000
Exact Mass
346.214409
SMILES
CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C)O
InChI
InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m1/s1
InChIKey
XGRBHDJWRPUKMD-TYCQWZJGSA-N
Synonyms
SEA45687
MFCD28100732
5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.34
TPSA
66.76
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
4.2
Consensus LogP
3.73
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 117475-49-7 (3AR,5R,5AS,8AS,8BR)-5-ETHYL-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS([1,3]DIOXOLO)[4,5-B:4,5-D]PYRAN molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/117475-49-7.gif)
