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CAS 140219-78-9 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolaMine molecular structure lightbox
CAS RN: 140219-78-9

1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolaMine

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250111 100mg In stock Inquiry
Batchno.20260222 1mg Out of stock Inquiry
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  • Product code: starshine_CAS140219-78-9
  • Purity/Analytical Methods: >99.0%
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140219-78-9 / [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

Standard CAS: 140219-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140219-78-9
Multi CAS
No
Molecular Formula
C39H78NO8P
Molecular Weight
720.000000
Exact Mass
719.546505
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKey
YSFFAUPDXKTJMR-DIPNUNPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.95
Rotatable bonds
39
H-bond acceptors
8
H-bond donors
2
Molar refractivity
201.48
TPSA
134.38

LogP / Solubility

WLOGP
11.28
MLOGP
9.99
XLogP3
11.3
Consensus LogP
10.86
Log S (ESOL)
-8.83
Class (ESOL)
Insoluble
Log S (Ali)
-13.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.38
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)
0.89

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
5

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