[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate

C39H47NO11 — CID 70907060

About [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate

[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate (PubChem CID 70907060) has the molecular formula C39H47NO11 and a molecular weight of 705.80 g/mol. Its IUPAC name is [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
• PubChem CID: 70907060
• Molecular Formula: C39H47NO11
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.31
• IUPAC Name: [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C[C@@](O)(C(CC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C39H47NO11/c1-20-26(50-35(47)32(45)30(40)23-14-10-7-11-15-23)18-39(48)24(16-25(42)22-12-8-6-9-13-22)33-37(5,34(46)31(44)29(20)36(39,3)4)27(43)17-28-38(33,19-49-28)51-21(2)41/h6-15,24,26-28,30-33,43-45,48H,16-19,40H2,1-5H3/t24?,26-,27-,28+,30-,31+,32+,33?,37+,38-,39+/m0/s1
• InChIKey: FTGGZDPXJXOBEX-LHOOZMBJSA-N
• XLogP: 2.36
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate (CID 70907060) is [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C[C@@](O)(C(CC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate?

The InChIKey is FTGGZDPXJXOBEX-LHOOZMBJSA-N. The full InChI is InChI=1S/C39H47NO11/c1-20-26(50-35(47)32(45)30(40)23-14-10-7-11-15-23)18-39(48)24(16-25(42)22-12-8-6-9-13-22)33-37(5,34(46)31(44)29(20)36(39,3)4)27(43)17-28-38(33,19-49-28)51-21(2)41/h6-15,24,26-28,30-33,43-45,48H,16-19,40H2,1-5H3/t24?,26-,27-,28+,30-,31+,32+,33?,37+,38-,39+/m0/s1.

What are the key properties of [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate?

[(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate has a molecular weight of 705.80 g/mol, XLogP of 2.36, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 70907060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).