17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane

C50H69N11O15 — CID 153342532

IUPAC17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane
SMILESCC.CC.CCc1ccc(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)c(=O)n1O
InChIInChI=1S/C46H57N11O15.2C2H6/c1-3-29-11-12-32(45(67)54(29)69)41(63)52-22-6-7-23-53(42(64)33-15-16-34(27(2)58)55(70)46(33)68)25-9-21-48-37(59)30-13-17-35(56(71)43(30)65)39(61)50-26-28(10-4-5-19-47)51-40(62)36-18-14-31(44(66)57(36)72)38(60)49-20-8-24-52;2*1-2/h11-18,28,69-72H,3-10,19-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,50,61)(H,51,62);2*1-2H3
InChIKeyLSQOBEFBCBIRDF-UHFFFAOYSA-N
MW1064.16 g/mol
LogP1.08
Rot. Bonds8

About 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane

17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane (PubChem CID 153342532) has the molecular formula C50H69N11O15 and a molecular weight of 1064.16 g/mol. Its IUPAC name is 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane.

Molecular Properties

Compound Name17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane
PubChem CID153342532
Molecular FormulaC50H69N11O15
Molecular Weight1064.16 g/mol
Exact Mass1063.50
IUPAC Name17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane
SMILESCC.CC.CCc1ccc(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)c(=O)n1O
InChIInChI=1S/C46H57N11O15.2C2H6/c1-3-29-11-12-32(45(67)54(29)69)41(63)52-22-6-7-23-53(42(64)33-15-16-34(27(2)58)55(70)46(33)68)25-9-21-48-37(59)30-13-17-35(56(71)43(30)65)39(61)50-26-28(10-4-5-19-47)51-40(62)36-18-14-31(44(66)57(36)72)38(60)49-20-8-24-52;2*1-2/h11-18,28,69-72H,3-10,19-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,50,61)(H,51,62);2*1-2H3
InChIKeyLSQOBEFBCBIRDF-UHFFFAOYSA-N
XLogP1.08
TPSA369.03 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.16
LogP ≤ 51.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane with MolForge

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Related Compounds

6-(4-Aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
CID 118907061
6-[2-(12,26-Dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
CID 122450487
N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 129302809
1-hydroxy-N-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxopentyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
CID 132241742
1-hydroxy-N-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxohexyl]amino]propyl]-6-oxopyridine-2-carboxamide
CID 132241743
1-hydroxy-6-[[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[4-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methylamino]-4-oxohexyl]amino]butyl]amino]propylamino]methyl]-N-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
CID 132241751
1-hydroxy-6-[[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[4-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methylamino]propyl]amino]-5-oxoheptyl]amino]propylamino]methyl]-N-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
CID 132241753
1-Hydroxy-6-[[3-[(1-hydroxy-6-oxo-2-pyridinyl)methyl-[4-[(1-hydroxy-6-oxo-2-pyridinyl)methyl-[3-[(1-hydroxy-6-oxo-2-pyridinyl)methylamino]-4-oxohexyl]amino]butyl]amino]propylamino]methyl]pyridin-2-one
CID 132241756
1-Hydroxy-6-[[3-[(1-hydroxy-6-oxo-2-pyridinyl)methyl-[4-[(1-hydroxy-6-oxo-2-pyridinyl)methyl-[3-[(1-hydroxy-6-oxo-2-pyridinyl)methylamino]propyl]amino]-5-oxoheptyl]amino]propylamino]methyl]pyridin-2-one
CID 132241757
1-hydroxy-2-N-[3-[[4-[3-[[1-hydroxy-5-[1-(2-methoxyethylamino)ethenyl]-6-oxopyridine-2-carbonyl]amino]propyl-[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-2-carbonyl]amino]-5-oxohexyl]-[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-2-carbonyl]amino]propyl]-5-N-(2-methoxyethyl)-6-oxopyridine-2,5-dicarboxamide
CID 132241762
1-hydroxy-2-N-[3-[4-[[3-[[1-hydroxy-5-[1-(2-methoxyethylamino)ethenyl]-6-oxopyridine-2-carbonyl]amino]-4-oxopentyl]-[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-2-carbonyl]amino]butyl-[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxopyridine-2-carbonyl]amino]propyl]-5-N-(2-methoxyethyl)-6-oxopyridine-2,5-dicarboxamide
CID 132241765
8,29-Dihydroxy-16,21-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-4,17-dimethyl-26-methylidene-3,5,8,12,16,21,25,29-octazatricyclo[25.2.2.27,10]tritriaconta-1(30),7(33),10(32),27(31)-tetraene-2,6,9,11,28-pentone
CID 135209082

Frequently Asked Questions

What is the IUPAC name of 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane?
The IUPAC name of 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane (CID 153342532) is 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane.
What is the SMILES notation for 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane?
The canonical SMILES for 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane is CC.CC.CCc1ccc(C(=O)N2CCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)c(=O)n1O.
What is the InChIKey of 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane?
The InChIKey is LSQOBEFBCBIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N11O15.2C2H6/c1-3-29-11-12-32(45(67)54(29)69)41(63)52-22-6-7-23-53(42(64)33-15-16-34(27(2)58)55(70)46(33)68)25-9-21-48-37(59)30-13-17-35(56(71)43(30)65)39(61)50-26-28(10-4-5-19-47)51-40(62)36-18-14-31(44(66)57(36)72)38(60)49-20-8-24-52;2*1-2/h11-18,28,69-72H,3-10,19-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,50,61)(H,51,62);2*1-2H3.
What are the key properties of 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane?
17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane has a molecular weight of 1064.16 g/mol, XLogP of 1.08, 8 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-4-(4-aminobutyl)-22-(6-ethyl-1-hydroxy-2-oxopyridine-3-carbonyl)-9,30-dihydroxy-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone;ethane is sourced from PubChem (CID 153342532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).