[(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate

C36H46O12 — CID 163093137

About [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate

[(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate (PubChem CID 163093137) has the molecular formula C36H46O12 and a molecular weight of 670.75 g/mol. Its IUPAC name is [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
• PubChem CID: 163093137
• Molecular Formula: C36H46O12
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.30
• IUPAC Name: [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H](CC(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12
• InChI: InChI=1S/C36H46O12/c1-10-18(4)29(40)48-32-33(5,6)21(15-22(37)44-9)35(8)20-11-13-34(7)24(25(38)30(41)46-26(34)19-12-14-45-16-19)23(20)27(36(32,43)31(35)42)47-28(39)17(2)3/h10,12,14,16-17,20-21,25-27,32,38,43H,11,13,15H2,1-9H3/t20-,21-,25+,26-,27-,32-,34+,35+,36-/m1/s1
• InChIKey: STONXYGEXQFHEF-DWUGADDMSA-N
• XLogP: 3.94
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate (CID 163093137) is [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate.

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

The canonical SMILES for [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H](CC(=O)OC)[C@@]2(C)C(=O)[C@]1(O)[C@H](OC(=O)C(C)C)C1=C3[C@H](O)C(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12.

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

The InChIKey is STONXYGEXQFHEF-DWUGADDMSA-N. The full InChI is InChI=1S/C36H46O12/c1-10-18(4)29(40)48-32-33(5,6)21(15-22(37)44-9)35(8)20-11-13-34(7)24(25(38)30(41)46-26(34)19-12-14-45-16-19)23(20)27(36(32,43)31(35)42)47-28(39)17(2)3/h10,12,14,16-17,20-21,25-27,32,38,43H,11,13,15H2,1-9H3/t20-,21-,25+,26-,27-,32-,34+,35+,36-/m1/s1.

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

[(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate has a molecular weight of 670.75 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,6S,9S,12R,13R,14R,16R)-6-(furan-3-yl)-9,13-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163093137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).