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CAS 2503-13-1 enniatin A molecular structure lightbox
CAS RN: 2503-13-1

enniatin A

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250303 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS2503-13-1
  • Purity/Analytical Methods: >99.0%
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2503-13-1 / 3,9,15-tri(butan-2-yl)-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Standard CAS: 2503-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2503-13-1
Multi CAS
No
Molecular Formula
C36H63N3O9
Molecular Weight
681.900000
Exact Mass
681.456431
SMILES
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C
InChI
InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1
InChIKey
TWHBYJSVDCWICV-BHZTXFQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
9
Molar refractivity
182.19
TPSA
139.83

LogP / Solubility

WLOGP
4.32
MLOGP
3.86
XLogP3
7.6
Consensus LogP
5.26
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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