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68-19-9 molecular structure
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(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-ide; cyanocobaltbis(ylium)

ChemBase ID: 179534
Molecular Formular: C63H88CoN14O14P
Molecular Mass: 1355.365181
Monoisotopic Mass: 1354.5674002
SMILES and InChIs

SMILES:
C1(C(/C/2=C(/C3=N/C(=C\C4=N/C(=C(\C5=NC(C1[N-]2)(C(C5CCC(=O)N)(CC(=O)N)C)C)/C)/C(C4CCC(=O)N)(CC(=O)N)C)/C(C3CCC(=O)N)(C)C)\C)(CCC(=O)NCC(OP(=O)(O[C@@H]1[C@@H](CO)O[C@H](n2c3c(cc(c(c3)C)C)nc2)[C@@H]1O)[O-])C)C)CC(=O)N.[Co+2]C#N
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CCC1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C(C1CC(=O)N)[N-]2)(C)C(C)(CC(=O)N)C5CCC(=O)N)/C)/C(C4CCC(=O)N)(C)CC(=O)N)/C(C3CCC(=O)N)(C)C)C)[O-])O)n1cnc2c1cc(C)c(c2)C.N#C[Co+2]
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;;+2/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;;/m1../s1
InChIKey:
RMRCNWBMXRMIRW-ATSHILDLSA-L

Cite this record

CBID:179534 http://www.chembase.cn/molecule-179534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-ide; cyanocobaltbis(ylium)
IUPAC Traditional name
(6Z,11Z,16Z)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-{2-[(2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-ide; cyanocobaltbis(ylium)
Synonyms
5,6-Dimethyl-1-(3-O-phosphono-α-D-ribofuranosyl)-1H-benzimidazole Monoester Cobinamide Cyanide Inner Salt
5,6-Dimethylbenzimidazolyl Cyanocobamide
5,6-Dimethylbenzimidazolyl-Co-cyanocobamide
Anacobin
Antipernicin
Apikobal
B-Twelve
B-Twelve Ora
Bedodeka
Bedoz
Behepan
Berubi
Berubigen
Dobetin
Docemine
Docibin
Poyamin
Rebramin
Redamina
Vitarubin
Vitral
Vitamin B12
CAS Number
68-19-9
PubChem SID
164235444
PubChem CID
71752967

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC V676020 external link Add to cart
PubChem 71752967 external link
Data Source Data ID Price
TRC
V676020 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 129.30844 Å3 Polar Surface Area 460.05 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 
Acid pKa 1.8412305  H Acceptors 17 
H Donor LogD (pH = 5.5) -7.2647085 
LogD (pH = 7.4) -3.3802807  Log P -2.7134063 
Molar Refractivity 330.719 cm3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V676020 external link
Prototype of the family of naturally occurring cobalt coordination compounds knows as corrinoids. Analogs of vitamin B12 which differ only in the β-ligand of the cobalt are termed cobalamins. Synthesized almost exclusively by bacteria. Dietary sources inc

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rickes, et al.: Science, 107, 396 (1948)
  • • Kirschbaum, J., et al.: Anal. Profiles Drug Subs., 10, 183 (1948)
  • • Grasbeck, R., et al.: Clin. Biochem., 17, 99 (1948)
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PATENTS

PATENTS

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INTERNET

INTERNET

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