phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate

C50H48O17 — CID 11388953

About phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate

phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate (PubChem CID 11388953) has the molecular formula C50H48O17 and a molecular weight of 920.92 g/mol. Its IUPAC name is phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate.

Molecular Properties

• Compound Name: phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate
• PubChem CID: 11388953
• Molecular Formula: C50H48O17
• Molecular Weight: 920.92 g/mol
• Exact Mass: 920.29
• IUPAC Name: phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(C(=O)Oc4ccccc4)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(C)=O)C(C)=C1C3(C)C
• InChI: InChI=1S/C50H48O17/c1-26-37-39(61-28(3)52)41(55)48(7)34(63-36(54)23-20-30-18-21-32(22-19-30)44(56)62-33-16-12-9-13-17-33)24-35-49(25-59-35,66-29(4)53)40(48)43(64-45(57)31-14-10-8-11-15-31)50(47(37,5)6)42(65-46(58)67-50)38(26)60-27(2)51/h8-23,34-35,38-40,42-43H,24-25H2,1-7H3/b23-20+/t34-,35+,38+,39+,40-,42-,43-,48+,49-,50+/m0/s1
• InChIKey: CWQIGYKZQUVYSZ-AIZVRMCXSA-N
• XLogP: 5.86
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.92
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate?

The IUPAC name of phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate (CID 11388953) is phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate.

What is the SMILES notation for phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate?

The canonical SMILES for phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(C(=O)Oc4ccccc4)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(C)=O)C(C)=C1C3(C)C.

What is the InChIKey of phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate?

The InChIKey is CWQIGYKZQUVYSZ-AIZVRMCXSA-N. The full InChI is InChI=1S/C50H48O17/c1-26-37-39(61-28(3)52)41(55)48(7)34(63-36(54)23-20-30-18-21-32(22-19-30)44(56)62-33-16-12-9-13-17-33)24-35-49(25-59-35,66-29(4)53)40(48)43(64-45(57)31-14-10-8-11-15-31)50(47(37,5)6)42(65-46(58)67-50)38(26)60-27(2)51/h8-23,34-35,38-40,42-43H,24-25H2,1-7H3/b23-20+/t34-,35+,38+,39+,40-,42-,43-,48+,49-,50+/m0/s1.

What are the key properties of phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate?

phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate has a molecular weight of 920.92 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 4-[(E)-3-oxo-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12,15-triacetyloxy-2-benzoyloxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-9-yl]oxy]prop-1-enyl]benzoate is sourced from PubChem (CID 11388953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).