(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide

C39H48N4O11 — CID 118077913

About (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide (PubChem CID 118077913) has the molecular formula C39H48N4O11 and a molecular weight of 748.83 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
• PubChem CID: 118077913
• Molecular Formula: C39H48N4O11
• Molecular Weight: 748.83 g/mol
• Exact Mass: 748.33
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
• SMILES: CNNCc1ccc(C(=O)NC(C)C)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C27H29NO10.C12H19N3O/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16)/t10-,14-,16-,17-,22+,27-;/m0./s1
• InChIKey: YZTFNVNJHBTAPR-QQYBVWGSSA-N
• XLogP: 2.08
• TPSA: 239.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.83
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?

The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide (CID 118077913) is (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide is CNNCc1ccc(C(=O)NC(C)C)cc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?

The InChIKey is YZTFNVNJHBTAPR-QQYBVWGSSA-N. The full InChI is InChI=1S/C27H29NO10.C12H19N3O/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16)/t10-,14-,16-,17-,22+,27-;/m0./s1.

What are the key properties of (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide?

(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 748.83 g/mol, XLogP of 2.08, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 118077913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).