S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate

C34H33NO11S — CID 99656260

About S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate

S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate (PubChem CID 99656260) has the molecular formula C34H33NO11S and a molecular weight of 663.70 g/mol. Its IUPAC name is S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate
• PubChem CID: 99656260
• Molecular Formula: C34H33NO11S
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.18
• IUPAC Name: S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C34H33NO11S/c1-15-28(37)19(35)11-23(45-15)46-21-13-34(43,22(36)14-47-33(42)16-7-4-3-5-8-16)12-18-25(21)32(41)27-26(30(18)39)29(38)17-9-6-10-20(44-2)24(17)31(27)40/h3-10,15,19,21,23,28,37,39,41,43H,11-14,35H2,1-2H3/t15-,19-,21-,23+,28-,34+/m1/s1
• InChIKey: JJXYGMBBVYMPBI-XUTQAFIISA-N
• XLogP: 2.58
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate?

The IUPAC name of S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate (CID 99656260) is S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate.

What is the SMILES notation for S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate?

The canonical SMILES for S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1.

What is the InChIKey of S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate?

The InChIKey is JJXYGMBBVYMPBI-XUTQAFIISA-N. The full InChI is InChI=1S/C34H33NO11S/c1-15-28(37)19(35)11-23(45-15)46-21-13-34(43,22(36)14-47-33(42)16-7-4-3-5-8-16)12-18-25(21)32(41)27-26(30(18)39)29(38)17-9-6-10-20(44-2)24(17)31(27)40/h3-10,15,19,21,23,28,37,39,41,43H,11-14,35H2,1-2H3/t15-,19-,21-,23+,28-,34+/m1/s1.

What are the key properties of S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate?

S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate has a molecular weight of 663.70 g/mol, XLogP of 2.58, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(2S,4R)-4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 99656260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).