(4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C37H40O7 — CID 123674041

About (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123674041) has the molecular formula C37H40O7 and a molecular weight of 596.72 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123674041
• Molecular Formula: C37H40O7
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.28
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: CCc1ccc(C#Cc2cc(CC)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)cc1
• InChI: InChI=1S/C37H40O7/c1-8-21-10-12-22(13-11-21)14-15-24-16-23(9-2)25-17-35(6)18-36(7)28(19(3)4)31(40)26(20(5)38)33(42)37(36,44)34(43)29(35)32(41)27(25)30(24)39/h10-13,16,19,26,28-29,39,44H,8-9,17-18H2,1-7H3/t26?,28?,29?,35-,36-,37+/m1/s1
• InChIKey: MXWJBHIMENVRDB-CDISDFQMSA-N
• XLogP: 4.62
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	4.62
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-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123674041) is (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCc1ccc(C#Cc2cc(CC)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)cc1.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is MXWJBHIMENVRDB-CDISDFQMSA-N. The full InChI is InChI=1S/C37H40O7/c1-8-21-10-12-22(13-11-21)14-15-24-16-23(9-2)25-17-35(6)18-36(7)28(19(3)4)31(40)26(20(5)38)33(42)37(36,44)34(43)29(35)32(41)27(25)30(24)39/h10-13,16,19,26,28-29,39,44H,8-9,17-18H2,1-7H3/t26?,28?,29?,35-,36-,37+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)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-ethyl-9-[2-(4-ethylphenyl)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 596.72 g/mol, XLogP of 4.62, 4 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-ethyl-9-[2-(4-ethylphenyl)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 123674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).