lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide

C56H61LiN6O12 — CID 157466413

IUPAClithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide
SMILESCO.COC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C.C[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O.[Li+].[OH-]
InChIInChI=1S/C28H29N3O5.C27H27N3O5.CH4O.Li.H2O/c1-14-12-15-10-11-19-17(13-15)28(16-8-6-7-9-18(16)29-26(28)35-19)22-20(25(33)34-5)30-24(36-22)21(27(2,3)4)31-23(14)32;1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31;1-2;;/h6-11,13-14,21,26,29H,12H2,1-5H3,(H,31,32);5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1/t14-,21+,26+,28-;13-,20+,25+,27-;;;/m00.../s1
InChIKeyBUNMPBDADMAALK-FOIJJOMKSA-M
MW1017.07 g/mol
LogP5.02
Rot. Bonds2

About lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide

lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide (PubChem CID 157466413) has the molecular formula C56H61LiN6O12 and a molecular weight of 1017.07 g/mol. Its IUPAC name is lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide
PubChem CID157466413
Molecular FormulaC56H61LiN6O12
Molecular Weight1017.07 g/mol
Exact Mass1016.45
IUPAC Namelithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide
SMILESCO.COC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C.C[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O.[Li+].[OH-]
InChIInChI=1S/C28H29N3O5.C27H27N3O5.CH4O.Li.H2O/c1-14-12-15-10-11-19-17(13-15)28(16-8-6-7-9-18(16)29-26(28)35-19)22-20(25(33)34-5)30-24(36-22)21(27(2,3)4)31-23(14)32;1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31;1-2;;/h6-11,13-14,21,26,29H,12H2,1-5H3,(H,31,32);5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1/t14-,21+,26+,28-;13-,20+,25+,27-;;;/m00.../s1
InChIKeyBUNMPBDADMAALK-FOIJJOMKSA-M
XLogP5.02
TPSA266.61 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.07
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide?
The IUPAC name of lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide (CID 157466413) is lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide.
What is the SMILES notation for lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide?
The canonical SMILES for lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide is CO.COC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C.C[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)[C@H](C(C)(C)C)NC1=O.[Li+].[OH-].
What is the InChIKey of lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide?
The InChIKey is BUNMPBDADMAALK-FOIJJOMKSA-M. The full InChI is InChI=1S/C28H29N3O5.C27H27N3O5.CH4O.Li.H2O/c1-14-12-15-10-11-19-17(13-15)28(16-8-6-7-9-18(16)29-26(28)35-19)22-20(25(33)34-5)30-24(36-22)21(27(2,3)4)31-23(14)32;1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31;1-2;;/h6-11,13-14,21,26,29H,12H2,1-5H3,(H,31,32);5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1/t14-,21+,26+,28-;13-,20+,25+,27-;;;/m00.../s1.
What are the key properties of lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide?
lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide has a molecular weight of 1017.07 g/mol, XLogP of 5.02, 2 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid;methanol;methyl (1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate;hydroxide is sourced from PubChem (CID 157466413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).