cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid

C45H52CoN4O16 — CID 139031336

IUPACcobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid
SMILESCC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C3=NC12C1=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N1)/C=C1\[N-][C@@](C)(CC2=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=C3)[N-]2)C(CC(=O)O)=C1CCC(=O)O.[Co+2]
InChIInChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1
InChIKeyFMPRUTAGAUSVOA-IBAGIMPYSA-L
MW963.86 g/mol
LogP6.00
Rot. Bonds18

About cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid

cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid (PubChem CID 139031336) has the molecular formula C45H52CoN4O16 and a molecular weight of 963.86 g/mol. Its IUPAC name is cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid.

Molecular Properties

Compound Namecobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid
PubChem CID139031336
Molecular FormulaC45H52CoN4O16
Molecular Weight963.86 g/mol
Exact Mass963.27
IUPAC Namecobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid
SMILESCC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C3=NC12C1=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N1)/C=C1\[N-][C@@](C)(CC2=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=C3)[N-]2)C(CC(=O)O)=C1CCC(=O)O.[Co+2]
InChIInChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1
InChIKeyFMPRUTAGAUSVOA-IBAGIMPYSA-L
XLogP6.00
TPSA340.32 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.86
LogP ≤ 56.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid?
The IUPAC name of cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid (CID 139031336) is cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid.
What is the SMILES notation for cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid?
The canonical SMILES for cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid is CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C3=NC12C1=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N1)/C=C1\[N-][C@@](C)(CC2=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=C3)[N-]2)C(CC(=O)O)=C1CCC(=O)O.[Co+2].
What is the InChIKey of cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid?
The InChIKey is FMPRUTAGAUSVOA-IBAGIMPYSA-L. The full InChI is InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1.
What are the key properties of cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid?
cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid has a molecular weight of 963.86 g/mol, XLogP of 6.00, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);3-[(4R,6Z,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,27-diaza-25,26-diazanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2,5(27),6,8,12,15,17(24)-heptaen-18-yl]propanoic acid is sourced from PubChem (CID 139031336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).