[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C50H57NO15 — CID 157298424

About [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 157298424) has the molecular formula C50H57NO15 and a molecular weight of 912.00 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 157298424
• Molecular Formula: C50H57NO15
• Molecular Weight: 912.00 g/mol
• Exact Mass: 911.37
• IUPAC Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• 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](OC(=O)c4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C50H57NO15/c1-27-32(62-44(58)38(63-42(56)30-20-14-10-15-21-30)36(29-18-12-9-13-19-29)51-45(59)66-46(3,4)5)25-50(60)41(64-43(57)31-22-16-11-17-23-31)39-48(8,40(55)37(54)35(27)47(50,6)7)33(53)24-34-49(39,26-61-34)65-28(2)52/h9-23,32-34,36-39,41,53-54,60H,24-26H2,1-8H3,(H,51,59)/t32-,33-,34+,36-,37+,38+,39?,41?,48+,49-,50+/m0/s1
• InChIKey: JINAZDJSJFJRFF-HNSRCIRISA-N
• XLogP: 5.12
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 157298424) is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 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](OC(=O)c4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is JINAZDJSJFJRFF-HNSRCIRISA-N. The full InChI is InChI=1S/C50H57NO15/c1-27-32(62-44(58)38(63-42(56)30-20-14-10-15-21-30)36(29-18-12-9-13-19-29)51-45(59)66-46(3,4)5)25-50(60)41(64-43(57)31-22-16-11-17-23-31)39-48(8,40(55)37(54)35(27)47(50,6)7)33(53)24-34-49(39,26-61-34)65-28(2)52/h9-23,32-34,36-39,41,53-54,60H,24-26H2,1-8H3,(H,51,59)/t32-,33-,34+,36-,37+,38+,39?,41?,48+,49-,50+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 912.00 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 157298424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).