cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate

C50H75CoN13O9 — CID 102602487

IUPACcobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate
SMILESC/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@H](C)O)[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.O.[C-]#N.[C-]#N.[Co+2]
InChIInChI=1S/C48H73N11O8.2CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;;/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;;1H2/q;2*-1;+2;/b30-19-,39-24-,42-25-;;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;;/m0..../s1
InChIKeyDXEAWAXQSIHYFI-RHSNEANSSA-N
MW1061.16 g/mol
LogP1.10
Rot. Bonds20

About cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate

cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate (PubChem CID 102602487) has the molecular formula C50H75CoN13O9 and a molecular weight of 1061.16 g/mol. Its IUPAC name is cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate.

Molecular Properties

Compound Namecobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate
PubChem CID102602487
Molecular FormulaC50H75CoN13O9
Molecular Weight1061.16 g/mol
Exact Mass1060.51
IUPAC Namecobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate
SMILESC/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@H](C)O)[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.O.[C-]#N.[C-]#N.[Co+2]
InChIInChI=1S/C48H73N11O8.2CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;;/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;;1H2/q;2*-1;+2;/b30-19-,39-24-,42-25-;;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;;/m0..../s1
InChIKeyDXEAWAXQSIHYFI-RHSNEANSSA-N
XLogP1.10
TPSA436.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.16
LogP ≤ 51.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate with MolForge

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Related Compounds

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CID 6450878
Cobinamide
CID 11528127
cob(I)inamide
CID 91820010
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CID 25245428
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide
CID 71308618
Dicyanocobinamide
CID 75584978
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanamide;dicyanide
CID 176542145
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide
CID 50930266
Vitamin B12 factor B
CID 6443724
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanamide;dicyanide
CID 139267839
cobalt(2+);3-[(1R,2S,3S,7S,8S,13S,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide
CID 171369755
CID 176447452
CID 176447452

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate?
The IUPAC name of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate (CID 102602487) is cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate.
What is the SMILES notation for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate?
The canonical SMILES for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate is C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@H](C)O)[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.O.[C-]#N.[C-]#N.[Co+2].
What is the InChIKey of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate?
The InChIKey is DXEAWAXQSIHYFI-RHSNEANSSA-N. The full InChI is InChI=1S/C48H73N11O8.2CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;;/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;;1H2/q;2*-1;+2;/b30-19-,39-24-,42-25-;;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;;/m0..../s1.
What are the key properties of cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate?
cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate has a molecular weight of 1061.16 g/mol, XLogP of 1.10, 20 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide;dicyanide;hydrate is sourced from PubChem (CID 102602487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).