dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

C34H30K2N4O6 — CID 135921832

IUPACdipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\O)/C=C1\N=C3\C(=C1C)C(=O)[C@H](C(=O)[O-])\C3=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/C34H32N4O6.2K/c1-6-17-14(3)21-10-22-15(4)19(8-9-27(40)41)31(37-22)29-30(34(43)44)33(42)28-16(5)23(38-32(28)29)11-25-18(7-2)20(13-39)26(36-25)12-24(17)35-21;;/h6,10-13,15,19,30,37,39H,1,7-9H2,2-5H3,(H,40,41)(H,43,44);;/q;2*+1/p-2/b20-13+,22-10-,23-11-,24-12-,31-29-;;/t15-,19-,30+;;/m0../s1
InChIKeyGCZZUHOVAJRUMR-OXPJLTETSA-L
MW668.83 g/mol
LogP-3.46
Rot. Bonds6

About dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate (PubChem CID 135921832) has the molecular formula C34H30K2N4O6 and a molecular weight of 668.83 g/mol. Its IUPAC name is dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate.

Molecular Properties

Compound Namedipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
PubChem CID135921832
Molecular FormulaC34H30K2N4O6
Molecular Weight668.83 g/mol
Exact Mass668.14
IUPAC Namedipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\O)/C=C1\N=C3\C(=C1C)C(=O)[C@H](C(=O)[O-])\C3=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-].[K+].[K+]
InChIInChI=1S/C34H32N4O6.2K/c1-6-17-14(3)21-10-22-15(4)19(8-9-27(40)41)31(37-22)29-30(34(43)44)33(42)28-16(5)23(38-32(28)29)11-25-18(7-2)20(13-39)26(36-25)12-24(17)35-21;;/h6,10-13,15,19,30,37,39H,1,7-9H2,2-5H3,(H,40,41)(H,43,44);;/q;2*+1/p-2/b20-13+,22-10-,23-11-,24-12-,31-29-;;/t15-,19-,30+;;/m0../s1
InChIKeyGCZZUHOVAJRUMR-OXPJLTETSA-L
XLogP-3.46
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate?
The IUPAC name of dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate (CID 135921832) is dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate.
What is the SMILES notation for dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate?
The canonical SMILES for dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=NC(=C(CC)/C1=C\O)/C=C1\N=C3\C(=C1C)C(=O)[C@H](C(=O)[O-])\C3=C1\N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate?
The InChIKey is GCZZUHOVAJRUMR-OXPJLTETSA-L. The full InChI is InChI=1S/C34H32N4O6.2K/c1-6-17-14(3)21-10-22-15(4)19(8-9-27(40)41)31(37-22)29-30(34(43)44)33(42)28-16(5)23(38-32(28)29)11-25-18(7-2)20(13-39)26(36-25)12-24(17)35-21;;/h6,10-13,15,19,30,37,39H,1,7-9H2,2-5H3,(H,40,41)(H,43,44);;/q;2*+1/p-2/b20-13+,22-10-,23-11-,24-12-,31-29-;;/t15-,19-,30+;;/m0../s1.
What are the key properties of dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate?
dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate has a molecular weight of 668.83 g/mol, XLogP of -3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(3R,12E,21S,22S)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate is sourced from PubChem (CID 135921832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).