N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione

C71H83N3O25 — CID 172946924

About N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione

N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 172946924) has the molecular formula C71H83N3O25 and a molecular weight of 1378.44 g/mol. Its IUPAC name is N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 172946924
• Molecular Formula: C71H83N3O25
• Molecular Weight: 1378.44 g/mol
• Exact Mass: 1377.53
• IUPAC Name: N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)C(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)C[C@@H]3O[C@H]1C[C@@H]2C3CCO[C@H](OC)[C@H]3O[C@@H]2[C@H](C)O1
• InChI: InChI=1S/C36H43N3O13.C35H40O12/c1-15(2)33(45)38-37-22(14-40)36(46)12-18-25(31(44)27-26(29(18)42)28(41)17-7-6-8-20(47-4)24(17)30(27)43)21(13-36)51-23-11-19-32(16(3)50-23)52-34-35(48-5)49-10-9-39(19)34;1-14(2)33(40)35(41)12-19-24(30(39)26-25(28(19)37)27(36)17-7-6-8-20(42-4)23(17)29(26)38)21(13-35)46-22-11-18-16-9-10-44-34(43-5)32(16)47-31(18)15(3)45-22/h6-8,15-16,19,21,23,32,34-35,40,42,44,46H,9-14H2,1-5H3,(H,38,45);6-8,14-16,18,21-22,31-32,34,37,39,41H,9-13H2,1-5H3/b37-22+;/t16-,19-,21-,23-,32+,34+,35-,36-;15-,16?,18+,21-,22-,31+,32-,34-,35-/m00/s1
• InChIKey: KTSSRDYQRNAZID-MYEGYINUSA-N
• XLogP: 4.64
• TPSA: 382.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.44
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 172946924) is N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)C(C)C)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)C[C@@H]3O[C@H]1C[C@@H]2C3CCO[C@H](OC)[C@H]3O[C@@H]2[C@H](C)O1.

What is the InChIKey of N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KTSSRDYQRNAZID-MYEGYINUSA-N. The full InChI is InChI=1S/C36H43N3O13.C35H40O12/c1-15(2)33(45)38-37-22(14-40)36(46)12-18-25(31(44)27-26(29(18)42)28(41)17-7-6-8-20(47-4)24(17)30(27)43)21(13-36)51-23-11-19-32(16(3)50-23)52-34-35(48-5)49-10-9-39(19)34;1-14(2)33(40)35(41)12-19-24(30(39)26-25(28(19)37)27(36)17-7-6-8-20(42-4)23(17)29(26)38)21(13-35)46-22-11-18-16-9-10-44-34(43-5)32(16)47-31(18)15(3)45-22/h6-8,15-16,19,21,23,32,34-35,40,42,44,46H,9-14H2,1-5H3,(H,38,45);6-8,14-16,18,21-22,31-32,34,37,39,41H,9-13H2,1-5H3/b37-22+;/t16-,19-,21-,23-,32+,34+,35-,36-;15-,16?,18+,21-,22-,31+,32-,34-,35-/m00/s1.

What are the key properties of N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1378.44 g/mol, XLogP of 4.64, 14 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-hydroxy-1-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]amino]-2-methylpropanamide;(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2R,4R,6S,7S,9S,10S)-10-methoxy-6-methyl-5,8,11-trioxatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 172946924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).