(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H23NO9S — CID 123683794

About (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123683794) has the molecular formula C22H23NO9S and a molecular weight of 477.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123683794
• Molecular Formula: C22H23NO9S
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.11
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1cc(CS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C22H23NO9S/c1-8-3-10(7-33(2,31)32)17(25)15-12(8)5-9-4-11-6-13(24)16(21(23)29)20(28)22(11,30)19(27)14(9)18(15)26/h3,9,11,14,16,25,30H,4-7H2,1-2H3,(H2,23,29)/t9-,11+,14?,16?,22+/m1/s1
• InChIKey: ZNVZDYNZENUGMV-WPLOKDTPSA-N
• XLogP: -0.82
• TPSA: 185.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123683794) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cc(CS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ZNVZDYNZENUGMV-WPLOKDTPSA-N. The full InChI is InChI=1S/C22H23NO9S/c1-8-3-10(7-33(2,31)32)17(25)15-12(8)5-9-4-11-6-13(24)16(21(23)29)20(28)22(11,30)19(27)14(9)18(15)26/h3,9,11,14,16,25,30H,4-7H2,1-2H3,(H2,23,29)/t9-,11+,14?,16?,22+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 477.49 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).