(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H40N2O12 — CID 68811706

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 68811706) has the molecular formula C33H40N2O12 and a molecular weight of 656.69 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 68811706
• Molecular Formula: C33H40N2O12
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.26
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-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(=O)CO)C[C@@H]3OC1CC(NN2CCC(OC)CC2)C(O)C(C)O1
• InChI: InChI=1S/C33H40N2O12/c1-15-28(38)19(34-35-9-7-16(44-2)8-10-35)11-23(46-15)47-21-13-33(43,22(37)14-36)12-18-25(21)32(42)27-26(30(18)40)29(39)17-5-4-6-20(45-3)24(17)31(27)41/h4-6,15-16,19,21,23,28,34,36,38,40,42-43H,7-14H2,1-3H3/t15?,19?,21-,23?,28?,33-/m0/s1
• InChIKey: KNZKYITXAKPUBK-FPFCAIFPSA-N
• XLogP: 0.66
• TPSA: 204.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 68811706) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-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(=O)CO)C[C@@H]3OC1CC(NN2CCC(OC)CC2)C(O)C(C)O1.

What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KNZKYITXAKPUBK-FPFCAIFPSA-N. The full InChI is InChI=1S/C33H40N2O12/c1-15-28(38)19(34-35-9-7-16(44-2)8-10-35)11-23(46-15)47-21-13-33(43,22(37)14-36)12-18-25(21)32(42)27-26(30(18)40)29(39)17-5-4-6-20(45-3)24(17)31(27)41/h4-6,15-16,19,21,23,28,34,36,38,40,42-43H,7-14H2,1-3H3/t15?,19?,21-,23?,28?,33-/m0/s1.

What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 656.69 g/mol, XLogP of 0.66, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 68811706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).