(3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate

C29H36O9 — CID 162875931

About (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate

(3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate (PubChem CID 162875931) has the molecular formula C29H36O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate.

Molecular Properties

• Compound Name: (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate
• PubChem CID: 162875931
• Molecular Formula: C29H36O9
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.24
• IUPAC Name: (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate
• SMILES: C=CC1(C)CC(=O)C2C(O)(C1=O)C(O)CC1C(C)(C)C(O)C(OC(C)=O)C(OC(=O)c3ccccc3)C12C
• InChI: InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3
• InChIKey: JUOHHHMQFLSSHX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate?

The IUPAC name of (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate (CID 162875931) is (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate.

What is the SMILES notation for (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate?

The canonical SMILES for (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate is C=CC1(C)CC(=O)C2C(O)(C1=O)C(O)CC1C(C)(C)C(O)C(OC(C)=O)C(OC(=O)c3ccccc3)C12C.

What is the InChIKey of (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate?

The InChIKey is JUOHHHMQFLSSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3.

What are the key properties of (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate?

(3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate has a molecular weight of 528.60 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate is sourced from PubChem (CID 162875931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).