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

C52H65NO15 — CID 58371268

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 58371268) has the molecular formula C52H65NO15 and a molecular weight of 944.08 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 58371268
• Molecular Formula: C52H65NO15
• Molecular Weight: 944.08 g/mol
• Exact Mass: 943.44
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C52H65NO15/c1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9/h13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60)/t34-,35+,36-,39+,40-,41-,42+,44+,50-,51+,52-/m1/s1
• InChIKey: GMMQHVYORLCKSV-OWINXZQDSA-N
• XLogP: 6.99
• TPSA: 216.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.08
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 58371268) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

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

The InChIKey is GMMQHVYORLCKSV-OWINXZQDSA-N. The full InChI is InChI=1S/C52H65NO15/c1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9/h13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60)/t34-,35+,36-,39+,40-,41-,42+,44+,50-,51+,52-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-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)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 944.08 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 58371268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).