![CAS 120595-88-2 (phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]methyl]-1,2-ethanediyl est er molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/120595-88-2.gif)
CAS RN: 120595-88-2
(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]methyl]-1,2-ethanediyl est er
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260430 | 100μg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS120595-88-2
- Purity/Analytical Methods: >99.0%
120595-88-2 / [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) | CHEBI:84251 | RefChem:1052259
Basic Information
CAS
120595-88-2
Multi CAS
Yes
Molecular Formula
C41H81O19P3
Molecular Weight
971.000000
Exact Mass
970.458491
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37+,38+,39-,40-,41-/m1/s1
InChIKey
HKWJHKSHEWVOSS-MRQSADPDSA-N
Synonyms
1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)
CHEBI:84251
RefChem:1052259
1,2-Dipalmitoyl-L-alpha-phosphatidyl-D-myo-inositol 4,5-bisphosphate
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Computed Properties
Structural Parameters
Heavy atom count
63
Fraction Csp3
0.95
Rotatable bonds
40
H-bond acceptors
14
H-bond donors
8
Molar refractivity
233.97
TPSA
302.57
LogP / Solubility
WLOGP
7.96
MLOGP
7.1
XLogP3
8
Consensus LogP
7.69
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-13.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.99
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
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