[5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate

C35H46O15 — CID 162865351

About [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate

[5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate (PubChem CID 162865351) has the molecular formula C35H46O15 and a molecular weight of 706.74 g/mol. Its IUPAC name is [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
• PubChem CID: 162865351
• Molecular Formula: C35H46O15
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.28
• IUPAC Name: [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
• SMILES: C=C1C2CC(OC(C)=O)C3(C)C(C4=CC(O)OC4=O)OC(=O)C(O)C13OC1C(OC(=O)C(C)C)C(OC(C)=O)C(C)(C)C(CC(=O)OC)C21C
• InChI: InChI=1S/C35H46O15/c1-14(2)29(41)48-24-27(46-17(5)37)32(6,7)20(13-22(38)44-10)33(8)19-12-21(45-16(4)36)34(9)26(18-11-23(39)47-30(18)42)49-31(43)25(40)35(34,15(19)3)50-28(24)33/h11,14,19-21,23-28,39-40H,3,12-13H2,1-2,4-10H3
• InChIKey: HMTUJLCTYBGESJ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate?

The IUPAC name of [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate (CID 162865351) is [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate.

What is the SMILES notation for [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate?

The canonical SMILES for [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate is C=C1C2CC(OC(C)=O)C3(C)C(C4=CC(O)OC4=O)OC(=O)C(O)C13OC1C(OC(=O)C(C)C)C(OC(C)=O)C(C)(C)C(CC(=O)OC)C21C.

What is the InChIKey of [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate?

The InChIKey is HMTUJLCTYBGESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O15/c1-14(2)29(41)48-24-27(46-17(5)37)32(6,7)20(13-22(38)44-10)33(8)19-12-21(45-16(4)36)34(9)26(18-11-23(39)47-30(18)42)49-31(43)25(40)35(34,15(19)3)50-28(24)33/h11,14,19-21,23-28,39-40H,3,12-13H2,1-2,4-10H3.

What are the key properties of [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate?

[5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate has a molecular weight of 706.74 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5,11-diacetyloxy-16-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162865351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).