(1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

C22H23NO8 — CID 163044507

About (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

(1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione (PubChem CID 163044507) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione.

Molecular Properties

• Compound Name: (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione
• PubChem CID: 163044507
• Molecular Formula: C22H23NO8
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.14
• IUPAC Name: (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)C3CC2[C@@H](N)C1=O
• InChI: InChI=1S/C22H23NO8/c1-7-4-5-9-13(16(7)25)17(26)14-10(21(9,3)30)6-11-15(23)18(27)12(8(2)24)19(28)22(11,31)20(14)29/h4-5,10-11,15,25-26,28,30-31H,6,23H2,1-3H3/t10?,11?,15-,21+,22-/m1/s1
• InChIKey: VNOIAPLEVDWURG-KBPLBCPTSA-N
• XLogP: 0.44
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione?

The IUPAC name of (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione (CID 163044507) is (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione.

What is the SMILES notation for (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione?

The canonical SMILES for (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)C3CC2[C@@H](N)C1=O.

What is the InChIKey of (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione?

The InChIKey is VNOIAPLEVDWURG-KBPLBCPTSA-N. The full InChI is InChI=1S/C22H23NO8/c1-7-4-5-9-13(16(7)25)17(26)14-10(21(9,3)30)6-11-15(23)18(27)12(8(2)24)19(28)22(11,31)20(14)29/h4-5,10-11,15,25-26,28,30-31H,6,23H2,1-3H3/t10?,11?,15-,21+,22-/m1/s1.

What are the key properties of (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione?

(1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione has a molecular weight of 429.43 g/mol, XLogP of 0.44, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,11R)-3-acetyl-1-amino-4,4a,6,7,11-pentahydroxy-8,11-dimethyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione is sourced from PubChem (CID 163044507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).