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CAS 54999-00-7 [(2-hydroxyethyl)imino]di-2,1-ethanediyl dioleate molecular structure lightbox
CAS RN: 54999-00-7

[(2-hydroxyethyl)imino]di-2,1-ethanediyl dioleate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS54999-00-7
  • Purity/Analytical Methods: >99.0%
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54999-00-7 / (Z)-18-[[(Z)-17-carboxylato-19-[(Z)-octadec-9-enoyl]oxynonadec-9-enyl]-(2-hydroxyethyl)amino]-2-[2-[(Z)-octadec-9-enoyl]oxyethyl]octadec-9-enoate

Standard CAS: 54999-00-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54999-00-7
Multi CAS
Yes
Molecular Formula
C78H141NO9-2
Molecular Weight
1237.000000
Exact Mass
1236.060635
InChI
InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKey
LKJAFAGFOFGLLS-CLFAGFIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Fraction Csp3
0.85
Rotatable bonds
72
H-bond acceptors
10
H-bond donors
1
Molar refractivity
368.9
TPSA
156.33

LogP / Solubility

WLOGP
20.21
MLOGP
17.91
XLogP3
26.4
Consensus LogP
21.51
Log S (ESOL)
-15.49
Class (ESOL)
Insoluble
Log S (Ali)
-24.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.11
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)
4.08

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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