CAS RN: 1169806-00-1
Sculponeatin O
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1169806-00-1
- Purity/Analytical Methods: >99.0%
1169806-00-1 / [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-phenylacetate
Sculponeatin O | [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-phenylacetate | ((1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl 2-phenylacetate
Basic Information
CAS
1169806-00-1
Multi CAS
Yes
Molecular Formula
C28H40O4
Molecular Weight
440.600000
Exact Mass
440.292660
SMILES
C[C@@]12CCCC([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(COC(=O)CC5=CC=CC=C5)O)O)(C)C
InChI
InChI=1S/C28H40O4/c1-25(2)12-7-13-26(3)21-11-10-20-16-27(21,23(29)15-22(25)26)17-28(20,31)18-32-24(30)14-19-8-5-4-6-9-19/h4-6,8-9,20-23,29,31H,7,10-18H2,1-3H3/t20-,21+,22-,23+,26+,27-,28+/m1/s1
InChIKey
RQZFFMTZMGJLHA-ZXUQJNMHSA-N
Synonyms
Sculponeatin O
[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-phenylacetate
((1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl 2-phenylacetate
RefChem:182004
HY-N1259
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
123.79
TPSA
66.76
LogP / Solubility
WLOGP
4.91
MLOGP
4.35
XLogP3
5.7
Consensus LogP
4.99
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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![CAS 1169835-86-2 (3aS,8aS)-(+)-4,4,8,8-Tetrakis(3,5-diMethylphenyl)tetrahydro-2,2-diMethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1169835-86-2.gif)
