6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate

C41H53N5O15S — CID 90730113

About 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate

6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate (PubChem CID 90730113) has the molecular formula C41H53N5O15S and a molecular weight of 887.96 g/mol. Its IUPAC name is 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate.

Molecular Properties

• Compound Name: 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate
• PubChem CID: 90730113
• Molecular Formula: C41H53N5O15S
• Molecular Weight: 887.96 g/mol
• Exact Mass: 887.33
• IUPAC Name: 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate
• SMILES: CCC(=O)CSC(C)=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N\NC(=O)CCCCC(=O)NNC(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C35H43N5O13.C6H10O2S/c1-15-30(45)19(36)11-25(52-15)53-21-13-35(50,22(14-41)38-40-24(44)10-5-4-9-23(43)39-37-16(2)42)12-18-27(21)34(49)29-28(32(18)47)31(46)17-7-6-8-20(51-3)26(17)33(29)48;1-3-6(8)4-9-5(2)7/h6-8,15,19,21,25,30,41,45,47,49-50H,4-5,9-14,36H2,1-3H3,(H,37,42)(H,39,43)(H,40,44);3-4H2,1-2H3/b38-22-;/t15?,19?,21-,25?,30?,35-;/m0./s1
• InChIKey: USFZJGHNSAUPMJ-BNJRJJKMSA-N
• XLogP: 0.88
• TPSA: 322.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.96
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate?

The IUPAC name of 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate (CID 90730113) is 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate.

What is the SMILES notation for 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate?

The canonical SMILES for 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate is CCC(=O)CSC(C)=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N\NC(=O)CCCCC(=O)NNC(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.

What is the InChIKey of 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate?

The InChIKey is USFZJGHNSAUPMJ-BNJRJJKMSA-N. The full InChI is InChI=1S/C35H43N5O13.C6H10O2S/c1-15-30(45)19(36)11-25(52-15)53-21-13-35(50,22(14-41)38-40-24(44)10-5-4-9-23(43)39-37-16(2)42)12-18-27(21)34(49)29-28(32(18)47)31(46)17-7-6-8-20(51-3)26(17)33(29)48;1-3-6(8)4-9-5(2)7/h6-8,15,19,21,25,30,41,45,47,49-50H,4-5,9-14,36H2,1-3H3,(H,37,42)(H,39,43)(H,40,44);3-4H2,1-2H3/b38-22-;/t15?,19?,21-,25?,30?,35-;/m0./s1.

What are the key properties of 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate?

6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate has a molecular weight of 887.96 g/mol, XLogP of 0.88, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-acetylhydrazinyl)-N-[(Z)-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-oxohexanamide;S-(2-oxobutyl) ethanethioate is sourced from PubChem (CID 90730113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).