(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C32H42O7 — CID 123960414

About (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123960414) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123960414
• Molecular Formula: C32H42O7
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.29
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4ccc(CCCC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
• InChI: InChI=1S/C32H42O7/c1-16(2)22-25(35)20(17(3)33)27(37)32(39)28(38)23-26(36)21-19(14-30(23,7)15-31(22,32)8)12-11-18(24(21)34)10-9-13-29(4,5)6/h11-12,16,20,22-23,34,39H,9-10,13-15H2,1-8H3/t20?,22?,23?,30-,31-,32+/m1/s1
• InChIKey: YXGNTLBSWXHWDT-ZEKYUDQPSA-N
• XLogP: 4.46
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123960414) is (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4ccc(CCCC(C)(C)C)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is YXGNTLBSWXHWDT-ZEKYUDQPSA-N. The full InChI is InChI=1S/C32H42O7/c1-16(2)22-25(35)20(17(3)33)27(37)32(39)28(38)23-26(36)21-19(14-30(23,7)15-31(22,32)8)12-11-18(24(21)34)10-9-13-29(4,5)6/h11-12,16,20,22-23,34,39H,9-10,13-15H2,1-8H3/t20?,22?,23?,30-,31-,32+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 538.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123960414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).