(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate

C33H44O10 — CID 20642951

About (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate

(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate (PubChem CID 20642951) has the molecular formula C33H44O10 and a molecular weight of 600.71 g/mol. Its IUPAC name is (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate.

Molecular Properties

• Compound Name: (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate
• PubChem CID: 20642951
• Molecular Formula: C33H44O10
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.29
• IUPAC Name: (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate
• SMILES: COC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C3OC(C)(C)OC3C(=C1C)C2(C)C
• InChI: InChI=1S/C33H44O10/c1-17-20(38-8)15-33(37)27(40-28(36)19-12-10-9-11-13-19)25-31(7,21(35)14-22-32(25,16-39-22)41-18(2)34)26-24(23(17)29(33,3)4)42-30(5,6)43-26/h9-13,20-22,24-27,35,37H,14-16H2,1-8H3
• InChIKey: GEOSUSUYKZYFOV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate?

The IUPAC name of (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate (CID 20642951) is (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate.

What is the SMILES notation for (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate?

The canonical SMILES for (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate is COC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C3OC(C)(C)OC3C(=C1C)C2(C)C.

What is the InChIKey of (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate?

The InChIKey is GEOSUSUYKZYFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O10/c1-17-20(38-8)15-33(37)27(40-28(36)19-12-10-9-11-13-19)25-31(7,21(35)14-22-32(25,16-39-22)41-18(2)34)26-24(23(17)29(33,3)4)42-30(5,6)43-26/h9-13,20-22,24-27,35,37H,14-16H2,1-8H3.

What are the key properties of (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate?

(13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate has a molecular weight of 600.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13-acetyloxy-8,16-dihydroxy-18-methoxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl) benzoate is sourced from PubChem (CID 20642951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).