[email protected]
CAS 115074-93-6 soya-cerebroside II molecular structure lightbox
CAS RN: 115074-93-6

soya-cerebroside II

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260103 1mg Out of stock Inquiry
  • Product code: starshine_CAS115074-93-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

115074-93-6 / (2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Standard CAS: 115074-93-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115074-93-6
Multi CAS
Yes
Molecular Formula
C40H75NO9
Molecular Weight
714.000000
Exact Mass
713.544183
SMILES
CCCCCCCCCCCCCC[C@H](C(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32?,33-,34-,35-,36-,37+,38-,40+/m1/s1
InChIKey
HOMYIYLRRDTKAA-RZGXGQPASA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.88
Rotatable bonds
32
H-bond acceptors
9
H-bond donors
7
Molar refractivity
199.48
TPSA
168.94

LogP / Solubility

WLOGP
6.13
MLOGP
5.46
XLogP3
9.6
Consensus LogP
7.06
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

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

Customers Also Viewed

Get In Touch

Contact Us