[(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate

C35H38O10 — CID 163054168

About [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate

[(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate (PubChem CID 163054168) has the molecular formula C35H38O10 and a molecular weight of 618.68 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate
• PubChem CID: 163054168
• Molecular Formula: C35H38O10
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.25
• IUPAC Name: [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate
• SMILES: CCCCCC=C/C=C/C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@H]1C
• InChI: InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8?,11-10+/t20-,24+,25-,33+,34+,35+/m0/s1
• InChIKey: MCNOFFKXBMHLAD-FKXUSIOLSA-N
• XLogP: 3.83
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate (CID 163054168) is [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate is CCCCCC=C/C=C/C(=O)O[C@H]1[C@H](O)C[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C=C(C)C[C@]3(O)C=C2)O[C@H]1C.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate?

The InChIKey is MCNOFFKXBMHLAD-FKXUSIOLSA-N. The full InChI is InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8?,11-10+/t20-,24+,25-,33+,34+,35+/m0/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate?

[(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate has a molecular weight of 618.68 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl]-4-hydroxy-2-methyloxan-3-yl] (2E)-deca-2,4-dienoate is sourced from PubChem (CID 163054168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).