(4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

C34H38O6 — CID 90914735

About (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 90914735) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
• PubChem CID: 90914735
• Molecular Formula: C34H38O6
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.27
• IUPAC Name: (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
• SMILES: CC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cc(C)cc(C)c5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C
• InChI: InChI=1S/C34H38O6/c1-16(2)27-19(5)25(20(6)35)30(38)34(40)31(39)28-29(37)26-23(14-32(28,7)15-33(27,34)8)22(9-10-24(26)36)21-12-17(3)11-18(4)13-21/h9-13,16,25,28,36,40H,14-15H2,1-8H3/t25?,28?,32-,33-,34+/m0/s1
• InChIKey: ZBZPLSHYNCESGM-IKEWBWRJSA-N
• XLogP: 5.51
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The IUPAC name of (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 90914735) is (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.

What is the SMILES notation for (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The canonical SMILES for (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5cc(C)cc(C)c5)c4C[C@@]3(C)C[C@@]2(C)C(C(C)C)=C1C.

What is the InChIKey of (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The InChIKey is ZBZPLSHYNCESGM-IKEWBWRJSA-N. The full InChI is InChI=1S/C34H38O6/c1-16(2)27-19(5)25(20(6)35)30(38)34(40)31(39)28-29(37)26-23(14-32(28,7)15-33(27,34)8)22(9-10-24(26)36)21-12-17(3)11-18(4)13-21/h9-13,16,25,28,36,40H,14-15H2,1-8H3/t25?,28?,32-,33-,34+/m0/s1.

What are the key properties of (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

(4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 542.67 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aS,12aR)-2-acetyl-7-(3,5-dimethylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 90914735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).