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CAS 145388-07-4 N-Despropyl GaMithroMycin molecular structure lightbox
CAS RN: 145388-07-4

N-Despropyl GaMithroMycin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260522 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS145388-07-4
  • Purity/Analytical Methods: >99.0%
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145388-07-4 / (2R,3S,4R,5S,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-7-azacyclopentadecan-15-one

Standard CAS: 145388-07-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145388-07-4
Multi CAS
No
Molecular Formula
C37H70N2O12
Molecular Weight
735.000000
Exact Mass
734.492876
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](CN[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)19(2)18-38-20(3)16-35(8,44)32(51-34-28(40)25(39(11)12)15-21(4)47-34)22(5)29(23(6)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+/m0/s1
InChIKey
RECSSHHDKCPKFK-IJRXGBMOSA-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
2.7
Consensus LogP
1.9
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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