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

C37H40O7 — CID 123266248

About (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123266248) has the molecular formula C37H40O7 and a molecular weight of 596.72 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123266248
• Molecular Formula: C37H40O7
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.28
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: C=C(/C=C/c1cccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c1)CC
• InChI: InChI=1S/C37H40O7/c1-8-20(4)12-13-22-10-9-11-23(16-22)24-14-15-26(39)28-25(24)17-35(6)18-36(7)29(19(2)3)31(40)27(21(5)38)33(42)37(36,44)34(43)30(35)32(28)41/h9-16,19,27,29-30,39,44H,4,8,17-18H2,1-3,5-7H3/b13-12+/t27?,29?,30?,35-,36-,37+/m1/s1
• InChIKey: RKNGNXGNLOBYEX-BZZWWSRCSA-N
• XLogP: 5.74
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	5.74
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123266248) is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-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-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is C=C(/C=C/c1cccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c1)CC.

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

The InChIKey is RKNGNXGNLOBYEX-BZZWWSRCSA-N. The full InChI is InChI=1S/C37H40O7/c1-8-20(4)12-13-22-10-9-11-23(16-22)24-14-15-26(39)28-25(24)17-35(6)18-36(7)29(19(2)3)31(40)27(21(5)38)33(42)37(36,44)34(43)30(35)32(28)41/h9-16,19,27,29-30,39,44H,4,8,17-18H2,1-3,5-7H3/b13-12+/t27?,29?,30?,35-,36-,37+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-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 5.74, 6 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-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123266248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).