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CAS 1037195-49-5 2,3,4,6-Tetra-O-acetyl-PtdGlc(di-acyl Chain) molecular structure lightbox
CAS RN: 1037195-49-5

2,3,4,6-Tetra-O-acetyl-PtdGlc(di-acyl Chain)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 1mg Out of stock 30 business days Inquiry
  • Product code: ICTP2079
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1037195-49-5 / N,N-diethylethanamine;[(2R)-1-[hydroxy-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

2,3,4,6-Tetra-O-acetyl-PtdGlc(di-acyl Chain) | 2346-Tetra-O-acetyl-PtdGlc | orb2939081

Standard CAS: 1037195-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1037195-49-5
Multi CAS
Yes
Molecular Formula
C61H114NO17P
Molecular Weight
1164.500000
Exact Mass
1163.782438
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.CCN(CC)CC
InChI
InChI=1S/C55H99O17P.C6H15N/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-51(61)70-48(41-65-50(60)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-2)42-66-73(62,63)72-55-54(69-47(6)59)53(68-46(5)58)52(67-45(4)57)49(71-55)43-64-44(3)56;1-4-7(5-2)6-3/h48-49,52-55H,7-43H2,1-6H3,(H,62,63);4-6H2,1-3H3/t48-,49-,52-,53+,54-,55+;/m1./s1
InChIKey
XDXQUTNAMIVTMI-ZMDXOEQESA-N
Synonyms
2,3,4,6-Tetra-O-acetyl-PtdGlc(di-acyl Chain) 2346-Tetra-O-acetyl-PtdGlc orb2939081 HY-W127322 CS-0185564

Computed Properties

Structural Parameters

Heavy atom count
80
Fraction Csp3
0.9
Rotatable bonds
50
H-bond acceptors
17
H-bond donors
1
Molar refractivity
311.45
TPSA
226.03

LogP / Solubility

WLOGP
14.31
MLOGP
12.71
XLogP3
14.31
Consensus LogP
13.78
Log S (ESOL)
-12.78
Class (ESOL)
Insoluble
Log S (Ali)
-19.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.34

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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