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

C35H44O14 — CID 162989171

About methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (PubChem CID 162989171) has the molecular formula C35H44O14 and a molecular weight of 688.72 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
• PubChem CID: 162989171
• Molecular Formula: C35H44O14
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.27
• IUPAC Name: methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@@H]42)[C@@]13C
• InChI: InChI=1S/C35H44O14/c1-16(36)45-25(30(41)43-8)26-32(6)15-34(49-19(4)39)24(28(32)46-17(2)37)29(47-18(3)38)35(42)21(33(26,34)7)9-11-31(5)22(35)13-23(40)48-27(31)20-10-12-44-14-20/h10,12,14,21-22,24-29,42H,9,11,13,15H2,1-8H3/t21-,22-,24-,25-,26+,27+,28+,29+,31+,32?,33-,34+,35+/m0/s1
• InChIKey: MODWWVKERCVJOU-VCEBPABHSA-N
• XLogP: 2.98
• TPSA: 191.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate (CID 162989171) is methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)C[C@@H]42)[C@@]13C.

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

The InChIKey is MODWWVKERCVJOU-VCEBPABHSA-N. The full InChI is InChI=1S/C35H44O14/c1-16(36)45-25(30(41)43-8)26-32(6)15-34(49-19(4)39)24(28(32)46-17(2)37)29(47-18(3)38)35(42)21(33(26,34)7)9-11-31(5)22(35)13-23(40)48-27(31)20-10-12-44-14-20/h10,12,14,21-22,24-29,42H,9,11,13,15H2,1-8H3/t21-,22-,24-,25-,26+,27+,28+,29+,31+,32?,33-,34+,35+/m0/s1.

What are the key properties of methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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 688.72 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6S,10S,11S,12R,13S,14R,15S,17R,18R)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-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 162989171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).