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CAS 81552-34-3 CONCANAMYCIN C molecular structure lightbox
CAS RN: 81552-34-3

CONCANAMYCIN C

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81552-34-3
  • Purity/Analytical Methods: >99.0%
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81552-34-3 / 18-[4-[4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-prop-1-enyloxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

Standard CAS: 81552-34-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81552-34-3
Multi CAS
Yes
Molecular Formula
C45H74O13
Molecular Weight
823.100000
Exact Mass
822.512942
InChI
InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,45-/m1/s1
InChIKey
XKYYLWWOGLVPOR-GKJVGUBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.76
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
6
Molar refractivity
219.75
TPSA
193.83

LogP / Solubility

WLOGP
4.88
MLOGP
4.37
XLogP3
6
Consensus LogP
5.08
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-9.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.26
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.28

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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