(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C32H36N2O10 — CID 25007338

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 25007338) has the molecular formula C32H36N2O10 and a molecular weight of 608.64 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 25007338
• Molecular Formula: C32H36N2O10
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.24
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: 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/N2CCCC2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C32H36N2O10/c1-15-27(36)19(33-14-34-9-4-5-10-34)11-22(43-15)44-21-13-32(41,16(2)35)12-18-24(21)31(40)26-25(29(18)38)28(37)17-7-6-8-20(42-3)23(17)30(26)39/h6-8,14-15,19,21-22,27,36,38,40-41H,4-5,9-13H2,1-3H3/b33-14+/t15-,19+,21-,22-,27+,32-/m0/s1
• InChIKey: OZUMATWCGUPILU-LJMKVVAESA-N
• XLogP: 2.19
• TPSA: 175.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 25007338) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is 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/N2CCCC2)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is OZUMATWCGUPILU-LJMKVVAESA-N. The full InChI is InChI=1S/C32H36N2O10/c1-15-27(36)19(33-14-34-9-4-5-10-34)11-22(43-15)44-21-13-32(41,16(2)35)12-18-24(21)31(40)26-25(29(18)38)28(37)17-7-6-8-20(42-3)23(17)30(26)39/h6-8,14-15,19,21-22,27,36,38,40-41H,4-5,9-13H2,1-3H3/b33-14+/t15-,19+,21-,22-,27+,32-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 608.64 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 25007338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).