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

C27H28O9S — CID 89160514

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

(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 89160514) has the molecular formula C27H28O9S and a molecular weight of 528.58 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 89160514
• Molecular Formula: C27H28O9S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.15
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CS)C[C@@H]3O[C@H]1CCC[C@H](C)O1
• InChI: InChI=1S/C27H28O9S/c1-12-5-3-8-18(35-12)36-16-10-27(33,17(28)11-37)9-14-20(16)26(32)22-21(24(14)30)23(29)13-6-4-7-15(34-2)19(13)25(22)31/h4,6-7,12,16,18,30,32-33,37H,3,5,8-11H2,1-2H3/t12-,16-,18-,27-/m0/s1
• InChIKey: MEEDSMTZXZXDGF-LHIWLQOYSA-N
• XLogP: 3.03
• TPSA: 139.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 89160514) is (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CS)C[C@@H]3O[C@H]1CCC[C@H](C)O1.

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

The InChIKey is MEEDSMTZXZXDGF-LHIWLQOYSA-N. The full InChI is InChI=1S/C27H28O9S/c1-12-5-3-8-18(35-12)36-16-10-27(33,17(28)11-37)9-14-20(16)26(32)22-21(24(14)30)23(29)13-6-4-7-15(34-2)19(13)25(22)31/h4,6-7,12,16,18,30,32-33,37H,3,5,8-11H2,1-2H3/t12-,16-,18-,27-/m0/s1.

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

(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 528.58 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 89160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).