benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane

C56H88N2O13 — CID 143634558

About benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane

benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane (PubChem CID 143634558) has the molecular formula C56H88N2O13 and a molecular weight of 997.32 g/mol. Its IUPAC name is benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane.

Molecular Properties

• Compound Name: benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane
• PubChem CID: 143634558
• Molecular Formula: C56H88N2O13
• Molecular Weight: 997.32 g/mol
• Exact Mass: 996.63
• IUPAC Name: benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane
• SMILES: C=C.CCC.CCO.CN1CCOCC1.CO[C@H]1C[C@H]2OCC2C2C(C)C3(O)C[C@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.O=C(O)c1ccccc1
• InChI: InChI=1S/C37H53NO9.C7H6O2.C5H11NO.C3H8.C2H6O.C2H4/c1-19-25(46-32(41)30(39)29(22-14-12-11-13-15-22)38-33(42)47-34(4,5)6)17-37(43)21(3)28-23-18-45-24(23)16-26(44-10)36(28,9)31(40)20(2)27(19)35(37,7)8;8-7(9)6-4-2-1-3-5-6;1-6-2-4-7-5-3-6;1-3-2;1-2-3;1-2/h11-15,20-21,23-26,28-30,39,43H,16-18H2,1-10H3,(H,38,42);1-5H,(H,8,9);2-5H2,1H3;3H2,1-2H3;3H,2H2,1H3;1-2H2/t20-,21?,23?,24-,25+,26+,28?,29+,30?,36-,37?;;;;;/m1...../s1
• InChIKey: VMGUPHFFAUDBKF-JREKPBQTSA-N
• XLogP: 8.46
• TPSA: 210.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.32
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	5
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 benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane?

The IUPAC name of benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane (CID 143634558) is benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane.

What is the SMILES notation for benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane?

The canonical SMILES for benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane is C=C.CCC.CCO.CN1CCOCC1.CO[C@H]1C[C@H]2OCC2C2C(C)C3(O)C[C@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@@]21C)C3(C)C.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane?

The InChIKey is VMGUPHFFAUDBKF-JREKPBQTSA-N. The full InChI is InChI=1S/C37H53NO9.C7H6O2.C5H11NO.C3H8.C2H6O.C2H4/c1-19-25(46-32(41)30(39)29(22-14-12-11-13-15-22)38-33(42)47-34(4,5)6)17-37(43)21(3)28-23-18-45-24(23)16-26(44-10)36(28,9)31(40)20(2)27(19)35(37,7)8;8-7(9)6-4-2-1-3-5-6;1-6-2-4-7-5-3-6;1-3-2;1-2-3;1-2/h11-15,20-21,23-26,28-30,39,43H,16-18H2,1-10H3,(H,38,42);1-5H,(H,8,9);2-5H2,1H3;3H2,1-2H3;3H,2H2,1H3;1-2H2/t20-,21?,23?,24-,25+,26+,28?,29+,30?,36-,37?;;;;;/m1...../s1.

What are the key properties of benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane?

benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane has a molecular weight of 997.32 g/mol, XLogP of 8.46, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;ethanol;ethene;[(7R,9S,10S,12R,15S)-1-hydroxy-9-methoxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;4-methylmorpholine;propane is sourced from PubChem (CID 143634558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).