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CAS 80890-47-7 CONCANAMYCIN A molecular structure lightbox
CAS RN: 80890-47-7

CONCANAMYCIN A

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 100μg In stock Shanghai Inquiry
Batchno.20251118 25μg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS80890-47-7
  • Purity/Analytical Methods: >99.0%
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80890-47-7 / [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,9R,10S,11S,12R,13R)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate

Standard CAS: 80890-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80890-47-7
Multi CAS
Yes
Molecular Formula
C46H75NO14
Molecular Weight
866.100000
Exact Mass
865.518756
InChI
InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1
InChIKey
DJZCTUVALDDONK-CYSBPIKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.74
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
6
Molar refractivity
228.2
TPSA
225.92

LogP / Solubility

WLOGP
4.98
MLOGP
4.47
XLogP3
6
Consensus LogP
5.15
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
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)
-4.46

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
10

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