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Molecule

Ciplamin H

CAS: 13422-51-0 · C62H89CoN13O15P

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
13422-51-0
Molecular Formula
C62H89CoN13O15P
Molecular Mass
1346.38 g/mol

Identifiers

CAS Registry Number

13422-51-0

SMILES

CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)[O-])C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].O.[Co+3]

InChI Key

YOZNUFWCRFCGIH-UHFFFAOYSA-K

InChI

InChI=1S/C62H90N13O14P.Co.H2O/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;;/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);;1H2/q;+3;/p-3

Names and Synonyms

  • Ciplamin H Synonym
  • Cobalex Synonym
  • Axlon Synonym
  • Hydroxocobalamin Synonym
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3) Synonym
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole Synonym
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole Synonym
  • Hydroxocobalamin Synonym
  • Vitamin B12a Synonym
  • Hydroxycobalamin Synonym
  • Hydroxycobalamine Synonym
  • Hydroxocobalamine Synonym
  • Vibeden Synonym
  • Cobinamide hydroxide phosphate 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole inner salt Synonym
  • α-(5,6-Dimethylbenzimidazolyl)hydroxocobamide Synonym
  • Hydroxocobemine Synonym
  • Alpha Cobione Synonym
  • Docclan Synonym
  • Docevita Synonym
  • Duradoce Synonym
  • Duralta-12 Synonym
  • Hydrogrisevit Synonym
  • Hydrovit Synonym
  • Hyxobamine Synonym
  • Idrogrisevit Synonym
  • Neo-Cytamen Synonym
  • Neo-Macrabin Synonym
  • Neo-Rojamin Synonym
  • OH-Duphar Synonym
  • Oxobemin Synonym
  • AlphaRedisol Synonym
  • Vitadurin Synonym
  • Primabalt RP Synonym
  • Hydroxy vitamin B12 Synonym
  • Cobalamin, hydroxo- Synonym
  • Hydrocobalamin Synonym
  • Redisol H Synonym
  • Docelan Synonym
  • Codroxomin Synonym
  • Ducobee Hy Synonym
  • Droxomin Synonym
  • Cobalin H Synonym
  • Sytobex H Synonym
  • Neo-Betalin 12 Synonym
  • Megamilbedoce Synonym
  • Cyanokit Synonym
  • Depovit B12 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1346.38 g/mol CAS Common Chemistry
1346.377 g/mol RDKit
1352.425 g/mol chempirical lib
Canonical SMILES O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]4%116([OH-])[N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)C)C)C(CCC(=O)N)C3(C)C CAS Common Chemistry
InChI InChI=1S/C62H90N13O14P.Co.H2O/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;;/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);;1H2/q;+3;/p-3 CAS Common Chemistry
InChI Key InChIKey=YOZNUFWCRFCGIH-UHFFFAOYSA-K CAS Common Chemistry
Melting Point >300 °C CAS Common Chemistry
Name Hydroxocobalamin CAS Common Chemistry
Heavy Atom Count 92 RDKit
Hydrogen Bond Acceptors 21 RDKit
Hydrogen Bond Donors 14 RDKit
Rotatable Bonds 26 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 514.1200000000001 Ų RDKit
514.12 Ų RDKit
LogP 4.104460000000009 RDKit
4.1045 RDKit
Molar Refractivity 334.34370000000035 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.629 RDKit
0.65 chempirical lib
Exact Mass 1345.5670657779995 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1346.38 g/mol. Edit any field — others recompute live.

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