methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate

C37H46O19 — CID 56593530

About methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate

methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate (PubChem CID 56593530) has the molecular formula C37H46O19 and a molecular weight of 794.76 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate.

Molecular Properties

• Compound Name: methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate
• PubChem CID: 56593530
• Molecular Formula: C37H46O19
• Molecular Weight: 794.76 g/mol
• Exact Mass: 794.26
• IUPAC Name: methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate
• SMILES: COC(=O)[C@H](OC(C)=O)[C@H]1C2(C)C[C@]3(O)[C@@](O)([C@@H](O)[C@]45OC(=O)C[C@@H]4[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]5(O)[C@]13C)[C@H]2OC(C)=O
• InChI: InChI=1S/C37H46O19/c1-15(38)51-23(28(44)49-9)24-31(6)14-34(46)33(24,8)37(48)27(54-18(4)41)26(53-17(3)40)32(7,25(52-16(2)39)20-10-11-50-13-20)21-12-22(43)56-36(21,37)29(45)35(34,47)30(31)55-19(5)42/h10-11,13,21,23-27,29-30,45-48H,12,14H2,1-9H3/t21-,23-,24+,25+,26+,27-,29-,30+,31?,32-,33-,34-,35-,36-,37+/m1/s1
• InChIKey: IKGIISMAMGPXDV-MNDICSRDSA-N
• XLogP: -0.28
• TPSA: 278.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.76
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate?

The IUPAC name of methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate (CID 56593530) is methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate.

What is the SMILES notation for methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate?

The canonical SMILES for methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate is COC(=O)[C@H](OC(C)=O)[C@H]1C2(C)C[C@]3(O)[C@@](O)([C@@H](O)[C@]45OC(=O)C[C@@H]4[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]5(O)[C@]13C)[C@H]2OC(C)=O.

What is the InChIKey of methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate?

The InChIKey is IKGIISMAMGPXDV-MNDICSRDSA-N. The full InChI is InChI=1S/C37H46O19/c1-15(38)51-23(28(44)49-9)24-31(6)14-34(46)33(24,8)37(48)27(54-18(4)41)26(53-17(3)40)32(7,25(52-16(2)39)20-10-11-50-13-20)21-12-22(43)56-36(21,37)29(45)35(34,47)30(31)55-19(5)42/h10-11,13,21,23-27,29-30,45-48H,12,14H2,1-9H3/t21-,23-,24+,25+,26+,27-,29-,30+,31?,32-,33-,34-,35-,36-,37+/m1/s1.

What are the key properties of methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate?

methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate has a molecular weight of 794.76 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate is sourced from PubChem (CID 56593530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).