[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate

C36H49NO12S — CID 59040312

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 59040312) has the molecular formula C36H49NO12S and a molecular weight of 719.85 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 59040312
• Molecular Formula: C36H49NO12S
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.30
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate
• SMILES: CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3cccs3)C3CCCCC3)C[C@]1(O)C2(C)C
• InChI: InChI=1S/C36H49NO12S/c1-17-20(49-32(44)27(41)25(19-10-7-6-8-11-19)37-31(43)21-12-9-13-50-21)15-36(46)30(48-18(2)38)28-34(5,22(39)14-23-35(28,45)16-47-23)29(42)26(40)24(17)33(36,3)4/h9,12-13,19-20,22-23,25-28,30,39-41,45-46H,6-8,10-11,14-16H2,1-5H3,(H,37,43)/t20-,22-,23+,25-,26+,27+,28-,30-,34+,35-,36+/m0/s1
• InChIKey: MSIXUTMGEFUWDJ-MIRUOMNQSA-N
• XLogP: 1.57
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate (CID 59040312) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate is CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3cccs3)C3CCCCC3)C[C@]1(O)C2(C)C.

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

The InChIKey is MSIXUTMGEFUWDJ-MIRUOMNQSA-N. The full InChI is InChI=1S/C36H49NO12S/c1-17-20(49-32(44)27(41)25(19-10-7-6-8-11-19)37-31(43)21-12-9-13-50-21)15-36(46)30(48-18(2)38)28-34(5,22(39)14-23-35(28,45)16-47-23)29(42)26(40)24(17)33(36,3)4/h9,12-13,19-20,22-23,25-28,30,39-41,45-46H,6-8,10-11,14-16H2,1-5H3,(H,37,43)/t20-,22-,23+,25-,26+,27+,28-,30-,34+,35-,36+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 719.85 g/mol, XLogP of 1.57, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 59040312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).