cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate

C43H72N16O22 — CID 160705661

IUPACcyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
SMILESC.C.C.C.C.C.C.Cn1c(=O)c2nc3c4nc5c(=O)n(C)c(=O)n(C)c5nc4c4nc5c(nc4c3nc2n(C)c1=O)c(=O)n(C)c(=O)n5C.Cn1c(N)c(N)c(=O)n(C)c1=O.O.O.O.O.O.O.O.O.O=C1C(=O)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C24H18N12O6.C6H10N4O2.C6O6.7CH4.8H2O/c1-31-16-13(19(37)34(4)22(31)40)25-7-8-11(29-17-14(26-8)20(38)35(5)23(41)32(17)2)12-9(10(7)28-16)27-15-18(30-12)33(3)24(42)36(6)21(15)39;1-9-4(8)3(7)5(11)10(2)6(9)12;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;;;;;;;;/h1-6H3;7-8H2,1-2H3;;7*1H4;8*1H2
InChIKeyMJNUMEQMSZOFNS-UHFFFAOYSA-N
MW1165.14 g/mol
LogP-9.31
Rot. Bonds

About cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate

cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate (PubChem CID 160705661) has the molecular formula C43H72N16O22 and a molecular weight of 1165.14 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
PubChem CID160705661
Molecular FormulaC43H72N16O22
Molecular Weight1165.14 g/mol
Exact Mass1164.50
IUPAC Namecyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
SMILESC.C.C.C.C.C.C.Cn1c(=O)c2nc3c4nc5c(=O)n(C)c(=O)n(C)c5nc4c4nc5c(nc4c3nc2n(C)c1=O)c(=O)n(C)c(=O)n5C.Cn1c(N)c(N)c(=O)n(C)c1=O.O.O.O.O.O.O.O.O.O=C1C(=O)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C24H18N12O6.C6H10N4O2.C6O6.7CH4.8H2O/c1-31-16-13(19(37)34(4)22(31)40)25-7-8-11(29-17-14(26-8)20(38)35(5)23(41)32(17)2)12-9(10(7)28-16)27-15-18(30-12)33(3)24(42)36(6)21(15)39;1-9-4(8)3(7)5(11)10(2)6(9)12;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;;;;;;;;/h1-6H3;7-8H2,1-2H3;;7*1H4;8*1H2
InChIKeyMJNUMEQMSZOFNS-UHFFFAOYSA-N
XLogP-9.31
TPSA659.80 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.14
LogP ≤ 5-9.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate with MolForge

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Related Compounds

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CID 69440037
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
CID 15372365
7-bromo-6-(4-hydroxyphenyl)-1,3-dimethylpteridine-2,4-dione
CID 135442652
3-(2-aminoanilino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
CID 6416712
6-amino-5-(2-amino-1,3-thiazol-4-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 25469654
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
5,6-diamino-3-methyl-1-propylpyrimidine-2,4-dione
CID 14257879
3-(tert-butylamino)-5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione
CID 23735884
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
5-amino-2,4,7,9-tetramethylpyrimido[4,5-h][1,6]naphthyridine-8,10-dione
CID 46872676

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate (CID 160705661) is cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate is C.C.C.C.C.C.C.Cn1c(=O)c2nc3c4nc5c(=O)n(C)c(=O)n(C)c5nc4c4nc5c(nc4c3nc2n(C)c1=O)c(=O)n(C)c(=O)n5C.Cn1c(N)c(N)c(=O)n(C)c1=O.O.O.O.O.O.O.O.O.O=C1C(=O)C(=O)C(=O)C(=O)C1=O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate?
The InChIKey is MJNUMEQMSZOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N12O6.C6H10N4O2.C6O6.7CH4.8H2O/c1-31-16-13(19(37)34(4)22(31)40)25-7-8-11(29-17-14(26-8)20(38)35(5)23(41)32(17)2)12-9(10(7)28-16)27-15-18(30-12)33(3)24(42)36(6)21(15)39;1-9-4(8)3(7)5(11)10(2)6(9)12;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;;;;;;;;/h1-6H3;7-8H2,1-2H3;;7*1H4;8*1H2.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate?
cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate has a molecular weight of 1165.14 g/mol, XLogP of -9.31, 0 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate is sourced from PubChem (CID 160705661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).