[(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate

C36H44O11 — CID 46211775

About [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate

[(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate (PubChem CID 46211775) has the molecular formula C36H44O11 and a molecular weight of 652.74 g/mol. Its IUPAC name is [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate
• PubChem CID: 46211775
• Molecular Formula: C36H44O11
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.29
• IUPAC Name: [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@@]12C(=O)C3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C[C@]13O)[C@@H]2OC(=O)C(C)C
• InChI: InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3/t19-,23-,28-,31-,32+,33?,34+,35+,36+/m0/s1
• InChIKey: RZIFAGUIEOVMSO-WIMZYUFUSA-N
• XLogP: 4.72
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate (CID 46211775) is [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@@]12C(=O)C3=C(CC[C@]4(C)C3=CC(=O)O[C@H]4c3ccoc3)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C[C@]13O)[C@@H]2OC(=O)C(C)C.

What is the InChIKey of [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate?

The InChIKey is RZIFAGUIEOVMSO-WIMZYUFUSA-N. The full InChI is InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3/t19-,23-,28-,31-,32+,33?,34+,35+,36+/m0/s1.

What are the key properties of [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate?

[(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate has a molecular weight of 652.74 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-13-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 46211775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).