(7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C30H33ClO9S — CID 10210924

About (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 10210924) has the molecular formula C30H33ClO9S and a molecular weight of 605.11 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 10210924
• Molecular Formula: C30H33ClO9S
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.15
• IUPAC Name: (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(C)C(O)C(SCCCl)C1
• InChI: InChI=1S/C30H33ClO9S/c1-13-9-15(10-20(25(13)33)41-8-7-31)40-19-12-30(38,14(2)32)11-17-22(19)29(37)24-23(27(17)35)26(34)16-5-4-6-18(39-3)21(16)28(24)36/h4-6,13,15,19-20,25,33,35,37-38H,7-12H2,1-3H3/t13?,15?,19-,20?,25?,30-/m0/s1
• InChIKey: KAMTYBTZJZACRU-FEHPKEHGSA-N
• XLogP: 3.71
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	3.71
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 10210924) is (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(C)C(O)C(SCCCl)C1.

What is the InChIKey of (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KAMTYBTZJZACRU-FEHPKEHGSA-N. The full InChI is InChI=1S/C30H33ClO9S/c1-13-9-15(10-20(25(13)33)41-8-7-31)40-19-12-30(38,14(2)32)11-17-22(19)29(37)24-23(27(17)35)26(34)16-5-4-6-18(39-3)21(16)28(24)36/h4-6,13,15,19-20,25,33,35,37-38H,7-12H2,1-3H3/t13?,15?,19-,20?,25?,30-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 605.11 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[3-(2-chloroethylsulfanyl)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 10210924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).