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CAS 56816-00-3 1,2-DI9-TRANS-HEXA-DECENOYL-SN-GLYCERO-3-PHOSPHOCHOLINE molecular structure lightbox
CAS RN: 56816-00-3

1,2-DI9-TRANS-HEXA-DECENOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS56816-00-3
  • Purity/Analytical Methods: >99.0%
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56816-00-3 / 2,3-bis[[(E)-hexadec-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 56816-00-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56816-00-3
Multi CAS
Yes
Molecular Formula
C40H76NO8P
Molecular Weight
730.000000
Exact Mass
729.530855
InChI
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16+,19-17+/t38-/m1/s1
InChIKey
GPWHCUUIQMGELX-SGZUMCNSSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.85
Rotatable bonds
36
H-bond acceptors
8
Molar refractivity
203.68
TPSA
111.19

LogP / Solubility

WLOGP
10.16
MLOGP
9.01
XLogP3
11.6
Consensus LogP
10.26
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-12.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.16
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)
0.04

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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