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

C33H33NO10S — CID 99656264

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

(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 99656264) has the molecular formula C33H33NO10S and a molecular weight of 635.69 g/mol. Its IUPAC name is (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 99656264
• Molecular Formula: C33H33NO10S
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.18
• IUPAC Name: (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C33H33NO10S/c1-15-28(36)19(34)11-23(43-15)44-21-13-33(41,22(35)14-45-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19-,21-,23+,28-,33+/m1/s1
• InChIKey: WXRBTXBZCINPCH-FILVOZCSSA-N
• XLogP: 2.80
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 99656264) is (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1.

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

The InChIKey is WXRBTXBZCINPCH-FILVOZCSSA-N. The full InChI is InChI=1S/C33H33NO10S/c1-15-28(36)19(34)11-23(43-15)44-21-13-33(41,22(35)14-45-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19-,21-,23+,28-,33+/m1/s1.

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

(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 635.69 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 99656264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).