9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C26H30INO7S — CID 134184949

About 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184949) has the molecular formula C26H30INO7S and a molecular weight of 627.50 g/mol. Its IUPAC name is 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184949
• Molecular Formula: C26H30INO7S
• Molecular Weight: 627.50 g/mol
• Exact Mass: 627.08
• IUPAC Name: 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C2(O)C(=O)C3=C(O)c4c(O)c(CSC5CCCCC5)cc(I)c4CC3CC2CC1O
• InChI: InChI=1S/C26H30INO7S/c27-16-8-12(10-36-14-4-2-1-3-5-14)21(30)19-15(16)7-11-6-13-9-17(29)20(25(28)34)24(33)26(13,35)23(32)18(11)22(19)31/h8,11,13-14,17,20,29-31,35H,1-7,9-10H2,(H2,28,34)
• InChIKey: SSDGBAZMLODFKK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.50
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184949) is 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)C2(O)C(=O)C3=C(O)c4c(O)c(CSC5CCCCC5)cc(I)c4CC3CC2CC1O.

What is the InChIKey of 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is SSDGBAZMLODFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30INO7S/c27-16-8-12(10-36-14-4-2-1-3-5-14)21(30)19-15(16)7-11-6-13-9-17(29)20(25(28)34)24(33)26(13,35)23(32)18(11)22(19)31/h8,11,13-14,17,20,29-31,35H,1-7,9-10H2,(H2,28,34).

What are the key properties of 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 627.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).