[(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate

C36H46O11 — CID 163021347

About [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate

[(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate (PubChem CID 163021347) has the molecular formula C36H46O11 and a molecular weight of 654.75 g/mol. Its IUPAC name is [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate
• PubChem CID: 163021347
• Molecular Formula: C36H46O11
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.30
• IUPAC Name: [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@]12C(=O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]3(C)[C@@H](CC(=O)OC)C(C)(C[C@]31O)[C@@H]2OC(=O)C(C)C
• InChI: InChI=1S/C36H46O11/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/h11,13,16,18-19,21,23,28,31,42H,9-10,12,14-15,17H2,1-8H3/t19-,21+,23-,28-,31-,32+,33?,34-,35-,36-/m0/s1
• InChIKey: VHQLZZOMKLKLID-GIJRUXARSA-N
• XLogP: 4.80
• 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	654.75
LogP ≤ 5	4.80
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 [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate (CID 163021347) is [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@]12C(=O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]3(C)[C@@H](CC(=O)OC)C(C)(C[C@]31O)[C@@H]2OC(=O)C(C)C.

What is the InChIKey of [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate?

The InChIKey is VHQLZZOMKLKLID-GIJRUXARSA-N. The full InChI is InChI=1S/C36H46O11/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/h11,13,16,18-19,21,23,28,31,42H,9-10,12,14-15,17H2,1-8H3/t19-,21+,23-,28-,31-,32+,33?,34-,35-,36-/m0/s1.

What are the key properties of [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate?

[(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate has a molecular weight of 654.75 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,6R,13S,14S,15S,17S,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]octadec-10-en-13-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163021347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).