[(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate

C48H53NO14 — CID 149364082

About [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate (PubChem CID 149364082) has the molecular formula C48H53NO14 and a molecular weight of 867.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate
• PubChem CID: 149364082
• Molecular Formula: C48H53NO14
• Molecular Weight: 867.95 g/mol
• Exact Mass: 867.35
• IUPAC Name: [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C48H53NO14/c1-26-32(61-44(57)37(53)36(29-16-10-7-11-17-29)49-42(55)30-18-12-8-13-19-30)24-48(58)41(62-43(56)31-20-14-9-15-21-31)39-46(6,40(54)38(60-27(2)50)35(26)45(48,4)5)33(52)22-23-34-47(39,25-59-34)63-28(3)51/h7-21,32-34,36-39,41,52-53,58H,22-25H2,1-6H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1
• InChIKey: YIMLWZIPYAGMNL-JBTWBBNCSA-N
• XLogP: 4.13
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.95
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate (CID 149364082) is [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1CC[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate?

The InChIKey is YIMLWZIPYAGMNL-JBTWBBNCSA-N. The full InChI is InChI=1S/C48H53NO14/c1-26-32(61-44(57)37(53)36(29-16-10-7-11-17-29)49-42(55)30-18-12-8-13-19-30)24-48(58)41(62-43(56)31-20-14-9-15-21-31)39-46(6,40(54)38(60-27(2)50)35(26)45(48,4)5)33(52)22-23-34-47(39,25-59-34)63-28(3)51/h7-21,32-34,36-39,41,52-53,58H,22-25H2,1-6H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate has a molecular weight of 867.95 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10S,11S,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-6-oxatetracyclo[12.3.1.03,11.04,7]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 149364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).