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CAS 214902-82-6 Decladinose Roxithromycin (Roxithromycin Impurity B) molecular structure lightbox
CAS RN: 214902-82-6

Decladinose Roxithromycin (Roxithromycin Impurity B)

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Batchno.20250127 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS214902-82-6
  • Purity/Analytical Methods: >99.0%
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214902-82-6 / (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Standard CAS: 214902-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214902-82-6
Multi CAS
No
Molecular Formula
C33H62N2O12
Molecular Weight
678.900000
Exact Mass
678.430275
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23+,24-,26+,27-,28-,29-,31+,32-,33-/m1/s1
InChIKey
BNZRPTCUAOMSSH-MDOVVVHDSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.94
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
5
Molar refractivity
173.23
TPSA
189.2

LogP / Solubility

WLOGP
1.28
MLOGP
1.19
XLogP3
2.5
Consensus LogP
1.66
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
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)
-5.95

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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