[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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

C52H66N2O14 — CID 87174374

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 87174374) has the molecular formula C52H66N2O14 and a molecular weight of 943.10 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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: 87174374
• Molecular Formula: C52H66N2O14
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.45
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN)[C@@H](NC(=O)CC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C52H66N2O14/c1-29-35(65-47(61)42(66-38(58)22-16-11-17-23-53)40(32-18-12-9-13-19-32)54-37(57)27-48(4,5)6)26-52(62)45(67-46(60)33-20-14-10-15-21-33)43-50(44(59)41(64-30(2)55)39(29)49(52,7)8)25-34(50)24-36-51(43,28-63-36)68-31(3)56/h9-10,12-15,18-21,34-36,40-43,45,62H,11,16-17,22-28,53H2,1-8H3,(H,54,57)/t34-,35+,36-,40+,41-,42-,43+,45+,50-,51+,52-/m1/s1
• InChIKey: PWNMWWVETCXFBT-FKALGNOHSA-N
• XLogP: 5.57
• TPSA: 233.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 87174374) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN)[C@@H](NC(=O)CC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 PWNMWWVETCXFBT-FKALGNOHSA-N. The full InChI is InChI=1S/C52H66N2O14/c1-29-35(65-47(61)42(66-38(58)22-16-11-17-23-53)40(32-18-12-9-13-19-32)54-37(57)27-48(4,5)6)26-52(62)45(67-46(60)33-20-14-10-15-21-33)43-50(44(59)41(64-30(2)55)39(29)49(52,7)8)25-34(50)24-36-51(43,28-63-36)68-31(3)56/h9-10,12-15,18-21,34-36,40-43,45,62H,11,16-17,22-28,53H2,1-8H3,(H,54,57)/t34-,35+,36-,40+,41-,42-,43+,45+,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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 943.10 g/mol, XLogP of 5.57, 16 rotatable bonds, 3 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-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-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 87174374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).