3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

C34H46O15 — CID 165351058

About 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid

3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid (PubChem CID 165351058) has the molecular formula C34H46O15 and a molecular weight of 694.73 g/mol. Its IUPAC name is 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
• PubChem CID: 165351058
• Molecular Formula: C34H46O15
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.28
• IUPAC Name: 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
• SMILES: CC(=O)OC(CC(=O)O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)C(=O)C[C@H]1C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18-,19+,21?,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1
• InChIKey: CPBAAJVLXNRPFA-WZKMWRJFSA-N
• XLogP: 1.03
• TPSA: 232.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid?

The IUPAC name of 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid (CID 165351058) is 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid.

What is the SMILES notation for 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid?

The canonical SMILES for 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid is CC(=O)OC(CC(=O)O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)C(=O)C[C@H]1C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid?

The InChIKey is CPBAAJVLXNRPFA-WZKMWRJFSA-N. The full InChI is InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18-,19+,21?,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1.

What are the key properties of 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid?

3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid has a molecular weight of 694.73 g/mol, XLogP of 1.03, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid is sourced from PubChem (CID 165351058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).