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CAS 76801-85-9 Azathramycin molecular structure lightbox
CAS RN: 76801-85-9

Azathramycin

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251009 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS76801-85-9
  • Purity/Analytical Methods: >99.0%
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76801-85-9 / (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

Standard CAS: 76801-85-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76801-85-9
Multi CAS
Yes
Molecular Formula
C37H70N2O12
Molecular Weight
735.000000
Exact Mass
734.492876
InChI
InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
HRKNNHYKWGYTEN-HOQMJRDDSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.97
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
6
Molar refractivity
189.55
TPSA
188.87

LogP / Solubility

WLOGP
1.56
MLOGP
1.44
XLogP3
3.6
Consensus LogP
2.2
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
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
No
Log Kp (skin permeation)
-6.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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