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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
15455-85-3 / [(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] dodecyl carbonate
Basic Information
CAS
15455-85-3
Multi CAS
No
Molecular Formula
C40H70O3
Molecular Weight
599.000000
Exact Mass
598.532496
SMILES
CCCCCCCCCCCCOC(=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/C40H70O3/c1-7-8-9-10-11-12-13-14-15-16-28-42-38(41)43-33-24-26-39(5)32(29-33)20-21-34-36-23-22-35(31(4)19-17-18-30(2)3)40(36,6)27-25-37(34)39/h20,30-31,33-37H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,39+,40-/m1/s1
InChIKey
PKYYPLNVJTUARH-HLOANKIQSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Fraction Csp3
0.93
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
181.11
TPSA
35.53
LogP / Solubility
WLOGP
12.47
MLOGP
11.02
XLogP3
15.1
Consensus LogP
12.86
Log S (ESOL)
-10.29
Class (ESOL)
Insoluble
Log S (Ali)
-13.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.94
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)
2.48
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
