Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1062-96-0 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
Cholest-5-en-3beta-ol hexanoate | Cholest-5-en-3-ol (3beta)-, hexanoate | EINECS 213-899-1
Basic Information
CAS
1062-96-0
Multi CAS
Yes
Molecular Formula
C33H56O2
Molecular Weight
484.800000
Exact Mass
484.428031
SMILES
CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
FPBODWXATDKICU-FLFWOSPYSA-N
Synonyms
Cholest-5-en-3beta-ol hexanoate
Cholest-5-en-3-ol (3beta)-, hexanoate
EINECS 213-899-1
Cholest-5-en-3-ol (3.beta.)-, hexanoate
RefChem:576044
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.91
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
147.07
TPSA
26.3
LogP / Solubility
WLOGP
9.52
MLOGP
8.41
XLogP3
11
Consensus LogP
9.64
Log S (ESOL)
-8.18
Class (ESOL)
Insoluble
Log S (Ali)
-10.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.91
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)
1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
