[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

C36H46O14 — CID 162844907

About [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (PubChem CID 162844907) has the molecular formula C36H46O14 and a molecular weight of 702.75 g/mol. Its IUPAC name is [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• PubChem CID: 162844907
• Molecular Formula: C36H46O14
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.29
• IUPAC Name: [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
• SMILES: CC(=O)OC1C(O)C2(C)C(OC(=O)C(C)C)OCC3(C1OC(C)=O)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321
• InChI: InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)29(48-18(5)39)25(27(32)42)46-16(3)37)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3
• InChIKey: OXBFKHGLLFOXPP-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 197.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?

The IUPAC name of [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (CID 162844907) is [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.

What is the SMILES notation for [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?

The canonical SMILES for [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate is CC(=O)OC1C(O)C2(C)C(OC(=O)C(C)C)OCC3(C1OC(C)=O)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321.

What is the InChIKey of [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?

The InChIKey is OXBFKHGLLFOXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)29(48-18(5)39)25(27(32)42)46-16(3)37)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3.

What are the key properties of [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?

[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate has a molecular weight of 702.75 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate is sourced from PubChem (CID 162844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).