(4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H33NO8 — CID 153219197

About (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 153219197) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 153219197
• Molecular Formula: C28H33NO8
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.22
• IUPAC Name: (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H33NO8/c1-12(30)16-9-13(6-5-7-27(2,3)4)22(32)20-17(16)10-14-8-15-11-18(31)21(26(29)36)25(35)28(15,37)24(34)19(14)23(20)33/h9,14-15,32-33,35,37H,5-8,10-11H2,1-4H3,(H2,29,36)/t14-,15+,28+/m1/s1
• InChIKey: KCDFPNHDCKOBJW-XAZSVGOPSA-N
• XLogP: 3.00
• TPSA: 175.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 153219197) is (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KCDFPNHDCKOBJW-XAZSVGOPSA-N. The full InChI is InChI=1S/C28H33NO8/c1-12(30)16-9-13(6-5-7-27(2,3)4)22(32)20-17(16)10-14-8-15-11-18(31)21(26(29)36)25(35)28(15,37)24(34)19(14)23(20)33/h9,14-15,32-33,35,37H,5-8,10-11H2,1-4H3,(H2,29,36)/t14-,15+,28+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 153219197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).