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

C33H41NO12 — CID 70539156

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70539156) has the molecular formula C33H41NO12 and a molecular weight of 643.69 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70539156
• Molecular Formula: C33H41NO12
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.26
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]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(=O)CO)C[C@@H]3OC1CC(NC(C)OCC(C)C)C(O)C(C)O1
• InChI: InChI=1S/C33H41NO12/c1-14(2)13-44-16(4)34-19-9-23(45-15(3)28(19)37)46-21-11-33(42,22(36)12-35)10-18-25(21)32(41)27-26(30(18)39)29(38)17-7-6-8-20(43-5)24(17)31(27)40/h6-8,14-16,19,21,23,28,34-35,37,39,41-42H,9-13H2,1-5H3/t15?,16?,19?,21-,23?,28?,33-/m0/s1
• InChIKey: WTMUFKNCPCJBBT-KVDFAYQVSA-N
• XLogP: 1.65
• TPSA: 201.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 70539156) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]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(=O)CO)C[C@@H]3OC1CC(NC(C)OCC(C)C)C(O)C(C)O1.

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

The InChIKey is WTMUFKNCPCJBBT-KVDFAYQVSA-N. The full InChI is InChI=1S/C33H41NO12/c1-14(2)13-44-16(4)34-19-9-23(45-15(3)28(19)37)46-21-11-33(42,22(36)12-35)10-18-25(21)32(41)27-26(30(18)39)29(38)17-7-6-8-20(43-5)24(17)31(27)40/h6-8,14-16,19,21,23,28,34-35,37,39,41-42H,9-13H2,1-5H3/t15?,16?,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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-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-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 643.69 g/mol, XLogP of 1.65, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).