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CAS 121999-64-2 N-heptadecanoyl-D-erythro-sphingosylphosphorylcholine molecular structure lightbox
CAS RN: 121999-64-2

N-heptadecanoyl-D-erythro-sphingosylphosphorylcholine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121999-64-2
  • Purity/Analytical Methods: >99.0%
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121999-64-2 / [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 121999-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121999-64-2
Multi CAS
No
Molecular Formula
C40H81N2O6P
Molecular Weight
717.100000
Exact Mass
716.583225
SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m0/s1
InChIKey
YMQZQHIESOAPQH-JXGHDCMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.93
Rotatable bonds
37
H-bond acceptors
6
H-bond donors
2
Molar refractivity
205.49
TPSA
107.92

LogP / Solubility

WLOGP
10.17
MLOGP
9.01
XLogP3
12.8
Consensus LogP
10.66
Log S (ESOL)
-8.25
Class (ESOL)
Insoluble
Log S (Ali)
-12.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.2
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)
0.13

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
5.5

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