[(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate

C33H40O11 — CID 163187951

About [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate

[(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate (PubChem CID 163187951) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 163187951
• Molecular Formula: C33H40O11
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@H]2C(=O)[C@@]1(OC(C)=O)C[C@@]1(O)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21
• InChI: InChI=1S/C33H40O11/c1-8-17(2)28(38)43-29-30(4,5)21(13-23(35)40-7)25-20-9-11-31(6)22(14-24(36)42-27(31)19-10-12-41-15-19)32(20,39)16-33(29,26(25)37)44-18(3)34/h8,10,12,14-15,20-21,25,27,29,39H,9,11,13,16H2,1-7H3/b17-8+/t20-,21-,25-,27+,29+,31-,32+,33+/m1/s1
• InChIKey: BSOJGAKNJHEOLF-PPYWENKJSA-N
• XLogP: 3.94
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate (CID 163187951) is [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@H]2C(=O)[C@@]1(OC(C)=O)C[C@@]1(O)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21.

What is the InChIKey of [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate?

The InChIKey is BSOJGAKNJHEOLF-PPYWENKJSA-N. The full InChI is InChI=1S/C33H40O11/c1-8-17(2)28(38)43-29-30(4,5)21(13-23(35)40-7)25-20-9-11-31(6)22(14-24(36)42-27(31)19-10-12-41-15-19)32(20,39)16-33(29,26(25)37)44-18(3)34/h8,10,12,14-15,20-21,25,27,29,39H,9,11,13,16H2,1-7H3/b17-8+/t20-,21-,25-,27+,29+,31-,32+,33+/m1/s1.

What are the key properties of [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate?

[(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate has a molecular weight of 612.67 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6R,11S,13R,14S,16R)-13-acetyloxy-6-(furan-3-yl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163187951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).