(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

C35H40O6 — CID 91036904

About (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 91036904) has the molecular formula C35H40O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
• PubChem CID: 91036904
• Molecular Formula: C35H40O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.28
• IUPAC Name: (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-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@@H](C)[C@@]3(C)C(C(=O)c4c(ccc(-c5ccc(C)cc5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C35H40O6/c1-16(2)27-18(4)25(20(6)36)31(39)35(41)32(40)28-30(38)26-23(19(5)33(28,8)21(7)34(27,35)9)14-15-24(29(26)37)22-12-10-17(3)11-13-22/h10-16,19,21,27-28,37,41H,1-9H3/t19-,21-,27+,28?,33-,34-,35+/m0/s1
• InChIKey: WLHLEXZCUDKZRA-NTYUUHPRSA-N
• XLogP: 6.01
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.01
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 91036904) is (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

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

The canonical SMILES for (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-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@@H](C)[C@@]3(C)C(C(=O)c4c(ccc(-c5ccc(C)cc5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O.

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

The InChIKey is WLHLEXZCUDKZRA-NTYUUHPRSA-N. The full InChI is InChI=1S/C35H40O6/c1-16(2)27-18(4)25(20(6)36)31(39)35(41)32(40)28-30(38)26-23(19(5)33(28,8)21(7)34(27,35)9)14-15-24(29(26)37)22-12-10-17(3)11-13-22/h10-16,19,21,27-28,37,41H,1-9H3/t19-,21-,27+,28?,33-,34-,35+/m0/s1.

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

(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 556.70 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 91036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).