(4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

C37H42O7 — CID 91146129

About (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 91146129) has the molecular formula C37H42O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
• PubChem CID: 91146129
• Molecular Formula: C37H42O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.29
• IUPAC Name: (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
• SMILES: CC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)C[C@]3(C)Cc4c(C(C)C)cc(-c5ccc(C(C)=O)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C37H42O7/c1-17(2)24-14-25(23-12-10-22(11-13-23)20(6)38)31(40)28-26(24)15-35(8)16-36(9)29(18(3)4)19(5)27(21(7)39)33(42)37(36,44)34(43)30(35)32(28)41/h10-14,17-18,29-30,40,44H,15-16H2,1-9H3/t29-,30?,35+,36+,37-/m1/s1
• InChIKey: BJLRCVYPIXOWPT-XQCHEOPASA-N
• XLogP: 6.22
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The IUPAC name of (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 91146129) is (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

What is the SMILES notation for (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The canonical SMILES for (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)C[C@]3(C)Cc4c(C(C)C)cc(-c5ccc(C(C)=O)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The InChIKey is BJLRCVYPIXOWPT-XQCHEOPASA-N. The full InChI is InChI=1S/C37H42O7/c1-17(2)24-14-25(23-12-10-22(11-13-23)20(6)38)31(40)28-26(24)15-35(8)16-36(9)29(18(3)4)19(5)27(21(7)39)33(42)37(36,44)34(43)30(35)32(28)41/h10-14,17-18,29-30,40,44H,15-16H2,1-9H3/t29-,30?,35+,36+,37-/m1/s1.

What are the key properties of (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?

(4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 598.74 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 91146129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).