(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate

C31H40O10 — CID 74074702

About (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate

(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate (PubChem CID 74074702) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate.

Molecular Properties

• Compound Name: (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
• PubChem CID: 74074702
• Molecular Formula: C31H40O10
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.26
• IUPAC Name: (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate
• SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OCc2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C
• InChI: InChI=1S/C31H40O10/c1-16-20(34)13-31(37)27(38-14-19-10-8-7-9-11-19)25-29(6,21(35)12-22-30(25,15-39-22)41-18(3)33)26(36)24(40-17(2)32)23(16)28(31,4)5/h7-11,20-22,24-25,27,34-35,37H,12-15H2,1-6H3
• InChIKey: BKASSTPDSANLBH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate?

The IUPAC name of (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate (CID 74074702) is (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate.

What is the SMILES notation for (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate?

The canonical SMILES for (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate is CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OCc2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C.

What is the InChIKey of (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate?

The InChIKey is BKASSTPDSANLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O10/c1-16-20(34)13-31(37)27(38-14-19-10-8-7-9-11-19)25-29(6,21(35)12-22-30(25,15-39-22)41-18(3)33)26(36)24(40-17(2)32)23(16)28(31,4)5/h7-11,20-22,24-25,27,34-35,37H,12-15H2,1-6H3.

What are the key properties of (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate?

(4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate has a molecular weight of 572.65 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl) acetate is sourced from PubChem (CID 74074702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).