(4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione

C26H26O10 — CID 10767630

About (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione

(4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione (PubChem CID 10767630) has the molecular formula C26H26O10 and a molecular weight of 498.48 g/mol. Its IUPAC name is (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione
• PubChem CID: 10767630
• Molecular Formula: C26H26O10
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.15
• IUPAC Name: (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione
• SMILES: COc1cc(O)c2c(O)c3c(c(CC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O
• InChI: InChI=1S/C26H26O10/c1-10(2)5-6-13-14-7-12(36-4)8-15(28)18(14)21(30)20-19(13)22(31)25(34)9-16(29)17(11(3)27)23(32)26(25,35)24(20)33/h5,7-8,22,28,30-32,34-35H,6,9H2,1-4H3/t22-,25-,26+/m0/s1
• InChIKey: YRQJWWGXADJAPA-UCGXPXSYSA-N
• XLogP: 1.83
• TPSA: 181.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione?

The IUPAC name of (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione (CID 10767630) is (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione.

What is the SMILES notation for (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione?

The canonical SMILES for (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione is COc1cc(O)c2c(O)c3c(c(CC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O.

What is the InChIKey of (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione?

The InChIKey is YRQJWWGXADJAPA-UCGXPXSYSA-N. The full InChI is InChI=1S/C26H26O10/c1-10(2)5-6-13-14-7-12(36-4)8-15(28)18(14)21(30)20-19(13)22(31)25(34)9-16(29)17(11(3)27)23(32)26(25,35)24(20)33/h5,7-8,22,28,30-32,34-35H,6,9H2,1-4H3/t22-,25-,26+/m0/s1.

What are the key properties of (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione?

(4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione has a molecular weight of 498.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12S,12aS)-3-acetyl-4,4a,6,7,12,12a-hexahydroxy-9-methoxy-11-(3-methylbut-2-enyl)-1,12-dihydrotetracene-2,5-dione is sourced from PubChem (CID 10767630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).