methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

C35H44O15 — CID 102086519

About methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (PubChem CID 102086519) has the molecular formula C35H44O15 and a molecular weight of 704.72 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
• PubChem CID: 102086519
• Molecular Formula: C35H44O15
• Molecular Weight: 704.72 g/mol
• Exact Mass: 704.27
• IUPAC Name: methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
• SMILES: COC(=O)[C@@H](OC(C)=O)[C@H]1C2(C)C[C@]3(OC(C)=O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](O)C[C@@H]2[C@]13C
• InChI: InChI=1S/C35H44O15/c1-15(36)46-25(30(42)44-8)26-31(5)14-34(50-18(4)39)24(28(31)47-16(2)37)29(48-17(3)38)35(43)20-12-23(41)49-27(19-9-10-45-13-19)32(20,6)22(40)11-21(35)33(26,34)7/h9-10,13,20-22,24-29,40,43H,11-12,14H2,1-8H3/t20-,21-,22+,24-,25+,26+,27+,28-,29-,31?,32+,33-,34+,35+/m1/s1
• InChIKey: KRYOGVYVKJASNO-AOPLNZKNSA-N
• XLogP: 1.95
• TPSA: 211.40 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	704.72
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The IUPAC name of methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (CID 102086519) is methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate.

What is the SMILES notation for methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The canonical SMILES for methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate is COC(=O)[C@@H](OC(C)=O)[C@H]1C2(C)C[C@]3(OC(C)=O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](O)C[C@@H]2[C@]13C.

What is the InChIKey of methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

The InChIKey is KRYOGVYVKJASNO-AOPLNZKNSA-N. The full InChI is InChI=1S/C35H44O15/c1-15(36)46-25(30(42)44-8)26-31(5)14-34(50-18(4)39)24(28(31)47-16(2)37)29(48-17(3)38)35(43)20-12-23(41)49-27(19-9-10-45-13-19)32(20,6)22(40)11-21(35)33(26,34)7/h9-10,13,20-22,24-29,40,43H,11-12,14H2,1-8H3/t20-,21-,22+,24-,25+,26+,27+,28-,29-,31?,32+,33-,34+,35+/m1/s1.

What are the key properties of methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate?

methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate has a molecular weight of 704.72 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate is sourced from PubChem (CID 102086519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).