[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C44H53NO12 — CID 67967093

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 67967093) has the molecular formula C44H53NO12 and a molecular weight of 787.90 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 67967093
• Molecular Formula: C44H53NO12
• Molecular Weight: 787.90 g/mol
• Exact Mass: 787.36
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](C)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]23)C1(C)C
• InChI: InChI=1S/C44H53NO12/c1-23-29(54-38(50)33(47)32(26-15-11-9-12-16-26)45-39(51)57-40(4,5)6)21-44(52)36(55-37(49)27-17-13-10-14-18-27)34-42(35(48)24(2)31(23)41(44,7)8)20-28(42)19-30-43(34,22-53-30)56-25(3)46/h9-18,24,28-30,32-34,36,47,52H,19-22H2,1-8H3,(H,45,51)/t24-,28-,29+,30-,32+,33-,34+,36+,42-,43+,44-/m1/s1
• InChIKey: KDJFZRBNPVDDDB-JLAAGMLCSA-N
• XLogP: 5.17
• TPSA: 183.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.90
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 67967093) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1C[C@@]13C(=O)[C@H](C)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]23)C1(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is KDJFZRBNPVDDDB-JLAAGMLCSA-N. The full InChI is InChI=1S/C44H53NO12/c1-23-29(54-38(50)33(47)32(26-15-11-9-12-16-26)45-39(51)57-40(4,5)6)21-44(52)36(55-37(49)27-17-13-10-14-18-27)34-42(35(48)24(2)31(23)41(44,7)8)20-28(42)19-30-43(34,22-53-30)56-25(3)46/h9-18,24,28-30,32-34,36,47,52H,19-22H2,1-8H3,(H,45,51)/t24-,28-,29+,30-,32+,33-,34+,36+,42-,43+,44-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 787.90 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 67967093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).