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CAS 193402-48-1 N-OCTADECANOYL COENZYME A LITHIUM SALT molecular structure lightbox
CAS RN: 193402-48-1

N-OCTADECANOYL COENZYME A LITHIUM SALT

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260401 1mg In stock Shanghai, Guangdong Inquiry
Batchno.20260105 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS193402-48-1
  • Purity/Analytical Methods: >99.0%
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193402-48-1 / tetralithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Standard CAS: 193402-48-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193402-48-1
Multi CAS
No
Molecular Formula
C39H66Li4N7O17P3S
Molecular Weight
1057.800000
Exact Mass
1057.408890
SMILES
[Li+].[Li+].[Li+].[Li+].CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
InChI
InChI=1S/C39H70N7O17P3S.4Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46;;;;/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54);;;;/q;4*+1/p-4/t28-,32-,33-,34+,38-;;;;/m1..../s1
InChIKey
MPFKQSRFWSQHAV-VXVXVQOXSA-J

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
9
Fraction Csp3
0.79
Rotatable bonds
35
H-bond acceptors
23
H-bond donors
5
Molar refractivity
237.77
TPSA
374.95

LogP / Solubility

WLOGP
-9.59
MLOGP
-8.33
XLogP3
-9.59
Consensus LogP
-9.17
Log S (ESOL)
1.86
Class (ESOL)
Highly soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.98

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
7.5

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