[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] 2-methylbutanoate

C38H48O15 — CID 163077946

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] 2-methylbutanoate

[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] 2-methylbutanoate (PubChem CID 163077946) has the molecular formula C38H48O15 and a molecular weight of 744.79 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] 2-methylbutanoate.

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] 2-methylbutanoate
• PubChem CID: 163077946
• Molecular Formula: C38H48O15
• Molecular Weight: 744.79 g/mol
• Exact Mass: 744.30
• 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] 2-methylbutanoate
• SMILES: CCC(C)C(=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/C38H48O15/c1-11-17(2)30(42)53-34-35(6,7)27(26(31(43)47-10)50-19(4)40)37(9)22-12-14-36(8)24(23(22)29(51-20(5)41)38(34,46)33(37)45)25(49-18(3)39)32(44)52-28(36)21-13-15-48-16-21/h13,15-17,22,25-29,34,46H,11-12,14H2,1-10H3
• InChIKey: BWCSGOWTJYZFLM-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 208.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.79
LogP ≤ 5	3.49
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'}

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] 2-methylbutanoate?

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] 2-methylbutanoate (CID 163077946) 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] 2-methylbutanoate.

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] 2-methylbutanoate?

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] 2-methylbutanoate is CCC(C)C(=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] 2-methylbutanoate?

The InChIKey is BWCSGOWTJYZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O15/c1-11-17(2)30(42)53-34-35(6,7)27(26(31(43)47-10)50-19(4)40)37(9)22-12-14-36(8)24(23(22)29(51-20(5)41)38(34,46)33(37)45)25(49-18(3)39)32(44)52-28(36)21-13-15-48-16-21/h13,15-17,22,25-29,34,46H,11-12,14H2,1-10H3.

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] 2-methylbutanoate?

[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] 2-methylbutanoate has a molecular weight of 744.79 g/mol, XLogP of 3.49, 9 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] 2-methylbutanoate is sourced from PubChem (CID 163077946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).