(4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H34N2O9 — CID 91033678

About (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91033678) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91033678
• Molecular Formula: C28H34N2O9
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.23
• IUPAC Name: (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)c1cc(C(C)(C)C)c(O)c2c1[C@@H](C)[C@H]1C(C2=O)C(=O)[C@@]2(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2[C@@H]1O
• InChI: InChI=1S/C28H34N2O9/c1-9-13-11(10(2)31)8-12(27(3,4)5)20(32)15(13)21(33)16-14(9)22(34)18-19(30(6)7)23(35)17(26(29)38)25(37)28(18,39)24(16)36/h8-9,14,16-19,22,32,34,39H,1-7H3,(H2,29,38)/t9-,14+,16?,17?,18+,19-,22-,28-/m1/s1
• InChIKey: HATWYOZTKGHDLK-VCGNNCMGSA-N
• XLogP: -0.10
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91033678) is (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)c1cc(C(C)(C)C)c(O)c2c1[C@@H](C)[C@H]1C(C2=O)C(=O)[C@@]2(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2[C@@H]1O.

What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HATWYOZTKGHDLK-VCGNNCMGSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-9-13-11(10(2)31)8-12(27(3,4)5)20(32)15(13)21(33)16-14(9)22(34)18-19(30(6)7)23(35)17(26(29)38)25(37)28(18,39)24(16)36/h8-9,14,16-19,22,32,34,39H,1-7H3,(H2,29,38)/t9-,14+,16?,17?,18+,19-,22-,28-/m1/s1.

What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,6S,12aR)-7-acetyl-9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91033678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).