(4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C33H36O7 — CID 123422596

About (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123422596) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123422596
• Molecular Formula: C33H36O7
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.25
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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)Cc4c(C#CC5=CCCCC5)ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
• InChI: InChI=1S/C33H36O7/c1-17(2)25-27(36)23(18(3)34)29(38)33(40)30(39)26-28(37)24-21(15-31(26,4)16-32(25,33)5)20(13-14-22(24)35)12-11-19-9-7-6-8-10-19/h9,13-14,17,23,25-26,35,40H,6-8,10,15-16H2,1-5H3/t23?,25?,26?,31-,32-,33+/m1/s1
• InChIKey: QVPMSAGYKBMKFQ-YEQWBUIHSA-N
• XLogP: 3.94
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	3.94
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123422596) is (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-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)Cc4c(C#CC5=CCCCC5)ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is QVPMSAGYKBMKFQ-YEQWBUIHSA-N. The full InChI is InChI=1S/C33H36O7/c1-17(2)25-27(36)23(18(3)34)29(38)33(40)30(39)26-28(37)24-21(15-31(26,4)16-32(25,33)5)20(13-14-22(24)35)12-11-19-9-7-6-8-10-19/h9,13-14,17,23,25-26,35,40H,6-8,10,15-16H2,1-5H3/t23?,25?,26?,31-,32-,33+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-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-7-[2-(cyclohexen-1-yl)ethynyl]-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 544.64 g/mol, XLogP of 3.94, 2 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-7-[2-(cyclohexen-1-yl)ethynyl]-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 123422596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).