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CAS 1065483-61-5 6-OAc PtdGlc(di-acyl Chain) molecular structure lightbox
CAS RN: 1065483-61-5

6-OAc PtdGlc(di-acyl Chain)

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Batchno.20250519 1g Out of stock 30 business days Inquiry
  • Product code: ICTA2638
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1065483-61-5 / sodium [6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] [(2R)-2-icosanoyloxy-3-octadecanoyloxypropyl] phosphate

6-OAc PtdGlc(di-acyl Chain) | sodium;[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] [(2R)-2-icosanoyloxy-3-octadecanoyloxypropyl] phosphate | A2638

Standard CAS: 1065483-61-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1065483-61-5
Multi CAS
Yes
Molecular Formula
C49H92NaO14P
Molecular Weight
959.200000
Exact Mass
958.612239
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(O1)COC(=O)C)O)O)O.[Na+]
InChI
InChI=1S/C49H93O14P.Na/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(52)61-42(38-59-44(51)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2)39-60-64(56,57)63-49-48(55)47(54)46(53)43(62-49)40-58-41(3)50;/h42-43,46-49,53-55H,4-40H2,1-3H3,(H,56,57);/q;+1/p-1/t42-,43?,46?,47?,48?,49?;/m1./s1
InChIKey
ZLVGTNUMLUIBJD-SLUHCRCZSA-M
Synonyms
6-OAc PtdGlc(di-acyl Chain) sodium;[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] [(2R)-2-icosanoyloxy-3-octadecanoyloxypropyl] phosphate A2638 Sodium 6-O-Acetyl-beta-D-glucopyranosyl (R)-2-(Icosanoyloxy)-3-(stearoyloxy)propyl Phosphate

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.94
Rotatable bonds
44
H-bond acceptors
14
H-bond donors
3
Molar refractivity
247.12
TPSA
207.41

LogP / Solubility

WLOGP
7.62
MLOGP
6.8
XLogP3
7.62
Consensus LogP
7.35
Log S (ESOL)
-7.68
Class (ESOL)
Insoluble
Log S (Ali)
-12.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.5
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)
-3.16

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
7.5

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