[9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate

C37H44O15 — CID 163061025

About [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate

[9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate (PubChem CID 163061025) has the molecular formula C37H44O15 and a molecular weight of 728.74 g/mol. Its IUPAC name is [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate.

Molecular Properties

• Compound Name: [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate
• PubChem CID: 163061025
• Molecular Formula: C37H44O15
• Molecular Weight: 728.74 g/mol
• Exact Mass: 728.27
• IUPAC Name: [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate
• SMILES: CC=CC(=O)OC1C(C)(C)C(C(OC(C)=O)C(=O)OC)C2(C)C(=O)C1(O)C(OC(C)=O)C1=C3C(OC(C)=O)C(=O)OC(c4ccoc4)C3(C)CCC12
• InChI: InChI=1S/C37H44O15/c1-10-11-22(41)51-33-34(5,6)27(26(30(42)46-9)49-18(3)39)36(8)21-12-14-35(7)24(23(21)29(50-19(4)40)37(33,45)32(36)44)25(48-17(2)38)31(43)52-28(35)20-13-15-47-16-20/h10-11,13,15-16,21,25-29,33,45H,12,14H2,1-9H3
• InChIKey: MBGIGFVWRPHBRZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 208.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate?

The IUPAC name of [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate (CID 163061025) is [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate.

What is the SMILES notation for [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate?

The canonical SMILES for [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate is CC=CC(=O)OC1C(C)(C)C(C(OC(C)=O)C(=O)OC)C2(C)C(=O)C1(O)C(OC(C)=O)C1=C3C(OC(C)=O)C(=O)OC(c4ccoc4)C3(C)CCC12.

What is the InChIKey of [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate?

The InChIKey is MBGIGFVWRPHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O15/c1-10-11-22(41)51-33-34(5,6)27(26(30(42)46-9)49-18(3)39)36(8)21-12-14-35(7)24(23(21)29(50-19(4)40)37(33,45)32(36)44)25(48-17(2)38)31(43)52-28(35)20-13-15-47-16-20/h10-11,13,15-16,21,25-29,33,45H,12,14H2,1-9H3.

What are the key properties of [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate?

[9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate has a molecular weight of 728.74 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9,12-diacetyloxy-16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] but-2-enoate is sourced from PubChem (CID 163061025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).