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

C50H73CoN13O8 — CID 171369755

IUPACcobalt(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
SMILESCC1=C2N=C(C=C3NC(=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.[C-]#N.[C-]#N.[Co+2]
InChIInChI=1S/C48H73N11O8.2CN.Co/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);;;/q;2*-1;+2/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;/m0.../s1
InChIKeyQGGUCDMKDOQHHJ-OZOPCEOUSA-N
MW1043.15 g/mol
LogP1.93
Rot. Bonds20

About 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

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 (PubChem CID 171369755) has the molecular formula C50H73CoN13O8 and a molecular weight of 1043.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt(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
PubChem CID171369755
Molecular FormulaC50H73CoN13O8
Molecular Weight1043.15 g/mol
Exact Mass1042.50
IUPAC Namecobalt(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
SMILESCC1=C2N=C(C=C3NC(=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.[C-]#N.[C-]#N.[Co+2]
InChIInChI=1S/C48H73N11O8.2CN.Co/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);;;/q;2*-1;+2/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;/m0.../s1
InChIKeyQGGUCDMKDOQHHJ-OZOPCEOUSA-N
XLogP1.93
TPSA404.56 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.15
LogP ≤ 51.93
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2N=C(C=C3NC(=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.[C-]#N.[C-]#N.[Co+2].
What is the InChIKey of 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?
The InChIKey is QGGUCDMKDOQHHJ-OZOPCEOUSA-N. The full InChI is InChI=1S/C48H73N11O8.2CN.Co/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);;;/q;2*-1;+2/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 1043.15 g/mol, XLogP of 1.93, 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,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 is sourced from PubChem (CID 171369755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).