cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate

C49H75CoN12O10 — CID 6443724

IUPACcobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate
SMILESC/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.O.[C-]#N.[Co+3].[OH-]
InChIInChI=1S/C48H73N11O8.CN.Co.2H2O/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;1-2;;;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);;;2*1H2/q;-1;+3;;/p-2
InChIKeyCACQFZSAEXEWBL-UHFFFAOYSA-L
MW1051.15 g/mol
LogP1.61
Rot. Bonds20

About cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate

cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate (PubChem CID 6443724) has the molecular formula C49H75CoN12O10 and a molecular weight of 1051.15 g/mol. Its IUPAC name is cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate.

Molecular Properties

Compound Namecobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate
PubChem CID6443724
Molecular FormulaC49H75CoN12O10
Molecular Weight1051.15 g/mol
Exact Mass1050.51
IUPAC Namecobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate
SMILESC/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.O.[C-]#N.[Co+3].[OH-]
InChIInChI=1S/C48H73N11O8.CN.Co.2H2O/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;1-2;;;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);;;2*1H2/q;-1;+3;;/p-2
InChIKeyCACQFZSAEXEWBL-UHFFFAOYSA-L
XLogP1.61
TPSA444.34 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.15
LogP ≤ 51.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate?
The IUPAC name of cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate (CID 6443724) is cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate.
What is the SMILES notation for cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate?
The canonical SMILES for cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate is C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.O.[C-]#N.[Co+3].[OH-].
What is the InChIKey of cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate?
The InChIKey is CACQFZSAEXEWBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H73N11O8.CN.Co.2H2O/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;1-2;;;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);;;2*1H2/q;-1;+3;;/p-2.
What are the key properties of cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate?
cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate has a molecular weight of 1051.15 g/mol, XLogP of 1.61, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);3-[(5Z,10Z,15Z)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanamide;cyanide;hydroxide;hydrate is sourced from PubChem (CID 6443724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).