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CAS 23208-66-4 Cyanocobalamin Impurity F molecular structure lightbox
CAS RN: 23208-66-4

Cyanocobalamin Impurity F

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Batchno.20250125 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS23208-66-4
  • Purity/Analytical Methods: >99.0%
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23208-66-4 / [(2R)-1-[3-[(1Z,4S,5S,6R,8R,9R,10Z,13S,15Z,18R,22R)-5,8-bis(2-amino-2-oxoethyl)-4,13,18-tris(3-amino-3-oxopropyl)-2,5,6,9,11,14,14,22-octamethyl-20-oxo-19-oxa-23,24,26-triaza-25-azanidahexacyclo[15.5.1.13,6.17,10.112,15.018,22]hexacosa-1,3(26),10,12(24),15,17(23)-hexaen-9-yl]propanoylamino]propan-2-yl] [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate;cobalt(3+);cyanide

Standard CAS: 23208-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23208-66-4
Multi CAS
No
Molecular Formula
C63H85CoN13O15P
Molecular Weight
1354.300000
Exact Mass
1353.535765
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@]8(CC(=O)O[C@]8(C(=N7)/C=C\9/C([C@@H](C(=N9)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)C)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
InChI
InChI=1S/C62H87N12O15P.CN.Co/c1-29-20-37-38(21-30(29)2)74(28-69-37)56-51(83)52(39(27-75)86-56)89-90(84,85)88-31(3)26-68-47(81)17-18-58(8)36(22-45(66)79)55-61(11)59(9,24-46(67)80)35(13-15-43(64)77)50(73-61)33(5)54-60(10)25-48(82)87-62(60,19-16-44(65)78)41(71-54)23-40-57(6,7)34(12-14-42(63)76)49(70-40)32(4)53(58)72-55;1-2;/h20-21,23,28,31,34-36,39,51-52,55-56,75,83H,12-19,22,24-27H2,1-11H3,(H13,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,84,85);;/q;-1;+3/p-2/t31-,34-,35-,36+,39-,51-,52-,55?,56+,58-,59+,60-,61+,62+;;/m1../s1
InChIKey
OJSKLTTYSHGOIF-POORCIQWSA-L

Computed Properties

Structural Parameters

Heavy atom count
93
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
24
H-bond acceptors
21
H-bond donors
8
Molar refractivity
332.71
TPSA
471.92

LogP / Solubility

WLOGP
3.6
MLOGP
3.31
XLogP3
3.6
Consensus LogP
3.5
Log S (ESOL)
-8.99
Class (ESOL)
Insoluble
Log S (Ali)
-13.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-8.42

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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