[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate

C36H50O12 — CID 162929740

About [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate

[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate (PubChem CID 162929740) has the molecular formula C36H50O12 and a molecular weight of 674.78 g/mol. Its IUPAC name is [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
• PubChem CID: 162929740
• Molecular Formula: C36H50O12
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.33
• IUPAC Name: [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@@]2(O)[C@@]1(O)[C@H]4OC(=O)C(C)C
• InChI: InChI=1S/C36H50O12/c1-10-19(4)28(40)47-29-31(5,6)22(15-24(37)43-9)33(8)21-11-13-32(7)23(16-25(38)45-26(32)20-12-14-44-17-20)34(21)30(46-27(39)18(2)3)35(29,41)36(33,42)48-34/h12,14,17-19,21-23,26,29-30,41-42H,10-11,13,15-16H2,1-9H3/t19-,21-,22+,23-,26+,29+,30+,32-,33-,34-,35+,36-/m1/s1
• InChIKey: FYBBXQFDHREXPF-QDRLZVAASA-N
• XLogP: 4.25
• TPSA: 168.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate (CID 162929740) is [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@@]2(O)[C@@]1(O)[C@H]4OC(=O)C(C)C.

What is the InChIKey of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate?

The InChIKey is FYBBXQFDHREXPF-QDRLZVAASA-N. The full InChI is InChI=1S/C36H50O12/c1-10-19(4)28(40)47-29-31(5,6)22(15-24(37)43-9)33(8)21-11-13-32(7)23(16-25(38)45-26(32)20-12-14-44-17-20)34(21)30(46-27(39)18(2)3)35(29,41)36(33,42)48-34/h12,14,17-19,21-23,26,29-30,41-42H,10-11,13,15-16H2,1-9H3/t19-,21-,22+,23-,26+,29+,30+,32-,33-,34-,35+,36-/m1/s1.

What are the key properties of [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate?

[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate has a molecular weight of 674.78 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162929740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).