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Castle's gastric factor
CAS: 68-19-9 | C63H88CoN14O14P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-19-9
Molecular Formula:
C63H88CoN14O14P
Molecular Weight:
1355.388 g/mol
Names and Synonyms:
Castle's gastric factor
Castle's extrinsic factor
Castle's factor
Optovite B12
Eligen B12
Apikobal
Rubivamine
Nascobal
Rheumazin
Regividerm cream
Cromatonbic B12
NSC 80365
SMARTShot B12
Cyomin
Cyredin
Bedodeka
Crystamine
Betalin 12 Crystalline
Dicopac Kit
Vitasprint B12
Berubi
Millevit
Rubramin PC
Antipernicin
Berubigen
Bedoz
Behepan
Docivit
Hepavit
Cobinamide, cyanide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
Depinar
Factor II
CN-B12
Cobalamin, cyano-5,6-dimethylbenzimidazole-
Betolvex
Vitamin B12 preparation
5,6-Dimethylbenzimidazolyl-Co-cyanocobamide
Cyano-5,6-dimethylbenzimidazolylcobamide
Cobamide, cyano-5,6-dimethyl-1H-benzimidazole-
1H-Benzimidazole, 5,6-dimethyl-1-(3-O-phosphono-α-D-ribofuranosyl)-, monoester with cobinamide cyanide, inner salt
Cobamide, α-5,6-dimethyl-1H-benzimidazolyl-, cyanide
Factor II (vitamin)
Cykobemin
Cobamin
Cobalamin, cyano-
Cobalamin, cyanide
Vitral
Vita-rubra
Vitarubin
Virubra
Vibisone
Vibalt
B-Twelve Ora
B-Twelve
Rubrocitol
Rubripca
Rubramin
Rubesol
Rhodacryst
Redisol
Redamina
Rebramin
Poyamin
Plecyamin
Pernipuron
Pernaevit
Pernaemon
Normocytin
Nagravon
Milbedoce
Megalovel
Macrabin
LLD factor
Lactobacillus lactis dorner factor
Hepcovite
Hepavis
Hepagon
Hemomin
Hemo-b-doze
Fresmin
Extrinsic factor
Vitamin B12
Sytobex
Vitamin B12
Anacobin
Betalin 12
Betaline 12
Byladoce
Cobalin
Cotel
Covit
Crystamin
Cyano-B12
Cyanocobalamin
Cyanocobalamine
Cycolamin
Cykobeminet
Cytacon
Cytamen
Cytobion
5,6-Dimethylbenzimidazolyl cyanocobamide
Dobetin
Docemine
Docibin
Docigram
Dodecabee
Dodecavite
Dodex
Ducobee
Duodecibin
Embiol
Emociclina
Eritrone
Erycytol
Erythrotin
Euhaemon
Identifiers:
SMILES:
CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1C(O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[C-]#N.[Co+3]
InChI:
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 1355.39 g/mol | Legacy Database |
| cas-boiling-point | >300 °C None | Legacy Database |
| cas-canonical-smile | N#[C-][Co+3]1234[N]5=CN(C=6C=C(C(=CC65)C)C)C7OC(CO)C(OP(=O)([O-])OC(C)CNC(=O)CCC8(C9=C(C%10=[N]4C(=CC%11=[N]3C(=C(C%12=[N]2C(C)(C([N-]91)C8CC(=O)N)C(C)(CC(=O)N)C%12CCC(=O)N)C)C(C)(CC(=O)N)C%11CCC(=O)N)C(C)(C)C%10CCC(=O)N)C)C)C7O None | Legacy Database |
| cas-inchi | InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 None | Legacy Database |
| cas-inchi-key | InChIKey=FDJOLVPMNUYSCM-SYUKHSAKSA-L None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | Vitamin B12 None | Legacy Database |
| LogP | 6.223230000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 1355.388 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1354.5674001259995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 93 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 21 count | RDKit |
| Hydrogen Bond Donors | 15 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 26 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 503.5800000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 338.3267000000005 | RDKit |
