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CAS 23893-13-2 ANHYDROERYTHROMYCIN A molecular structure lightbox
CAS RN: 23893-13-2

ANHYDROERYTHROMYCIN A

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Batchno.20250125 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS23893-13-2
  • Purity/Analytical Methods: >99.0%
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23893-13-2 / (1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one

Standard CAS: 23893-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23893-13-2
Multi CAS
No
Molecular Formula
C37H65NO12
Molecular Weight
715.900000
Exact Mass
715.450677
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)C)C)C)O)C
InChI
InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1
InChIKey
YKAVHPRGGAUFDN-JTQLBUQXSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.97
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
3
Molar refractivity
181.71
TPSA
154.84

LogP / Solubility

WLOGP
2.99
MLOGP
2.69
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
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)
-4.97

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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