[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C46H54O14 — CID 160762631

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 160762631) has the molecular formula C46H54O14 and a molecular weight of 830.92 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 160762631
• Molecular Formula: C46H54O14
• Molecular Weight: 830.92 g/mol
• Exact Mass: 830.35
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C/C=C(\C)C(=O)C[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C46H54O14/c1-9-24(2)31(49)20-30(28-16-12-10-13-17-28)36(51)42(54)58-32-22-46(55)40(59-41(53)29-18-14-11-15-19-29)38-44(8,33(50)21-34-45(38,23-56-34)60-27(5)48)39(52)37(57-26(4)47)35(25(32)3)43(46,6)7/h9-19,30,32-34,36-38,40,50-51,55H,20-23H2,1-8H3/b24-9+/t30-,32-,33-,34+,36+,37+,38?,40?,44+,45-,46+/m0/s1
• InChIKey: RYGMFUGNPIEDKP-ZPURBLNHSA-N
• XLogP: 4.27
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.92
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 160762631) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C/C=C(\C)C(=O)C[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is RYGMFUGNPIEDKP-ZPURBLNHSA-N. The full InChI is InChI=1S/C46H54O14/c1-9-24(2)31(49)20-30(28-16-12-10-13-17-28)36(51)42(54)58-32-22-46(55)40(59-41(53)29-18-14-11-15-19-29)38-44(8,33(50)21-34-45(38,23-56-34)60-27(5)48)39(52)37(57-26(4)47)35(25(32)3)43(46,6)7/h9-19,30,32-34,36-38,40,50-51,55H,20-23H2,1-8H3/b24-9+/t30-,32-,33-,34+,36+,37+,38?,40?,44+,45-,46+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 830.92 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 160762631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).