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CAS 207131-40-6 1,2-DI 3,7,11,15-TETRAMETHYLHEXADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 207131-40-6

1,2-DI 3,7,11,15-TETRAMETHYLHEXADECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

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12 package records10 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 100mg In stock Inquiry
Batchno.20250329 25mg In stock Inquiry
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Batchno.20250124 100mg In stock Shanghai Inquiry
Batchno.20251215 1g In stock Shanghai Inquiry
Batchno.20250817 250mg In stock Shanghai, Tianjin Inquiry
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Batchno.20250502 50mg In stock Shanghai Inquiry
Batchno.20250611 5g Out of stock Inquiry
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Batchno.20260108 10mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250829 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS207131-40-6
  • Purity/Analytical Methods: >99.0%
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207131-40-6 / [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 207131-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207131-40-6
Multi CAS
No
Molecular Formula
C48H96NO8P
Molecular Weight
846.300000
Exact Mass
845.687356
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/t40?,41?,42?,43?,44?,45?,46-/m1/s1
InChIKey
UKDDQGWMHWQMBI-SOFRWFQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.96
Rotatable bonds
38
H-bond acceptors
8
Molar refractivity
240.25
TPSA
111.19

LogP / Solubility

WLOGP
12.58
MLOGP
11.15
XLogP3
15.8
Consensus LogP
13.18
Log S (ESOL)
-10.5
Class (ESOL)
Insoluble
Log S (Ali)
-15.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.16
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.05

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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