[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C51H55NO14 — CID 11963984

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 11963984) has the molecular formula C51H55NO14 and a molecular weight of 905.99 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 11963984
• Molecular Formula: C51H55NO14
• Molecular Weight: 905.99 g/mol
• Exact Mass: 905.36
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(C(=O)c4ccc(N(C)C)cc4)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C
• InChI: InChI=1S/C51H55NO14/c1-28-37(62-29(2)53)26-51(60)46(65-47(59)35-13-11-10-12-14-35)44-49(7,45(58)43(63-30(3)54)41(28)48(51,5)6)38(25-39-50(44,27-61-39)66-31(4)55)64-40(56)24-17-32-15-18-33(19-16-32)42(57)34-20-22-36(23-21-34)52(8)9/h10-24,37-39,43-44,46,60H,25-27H2,1-9H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1
• InChIKey: PEYWGXBHPHCWJM-RJBNOANVSA-N
• XLogP: 5.78
• TPSA: 198.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.99
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 11963984) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(C(=O)c4ccc(N(C)C)cc4)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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 PEYWGXBHPHCWJM-RJBNOANVSA-N. The full InChI is InChI=1S/C51H55NO14/c1-28-37(62-29(2)53)26-51(60)46(65-47(59)35-13-11-10-12-14-35)44-49(7,45(58)43(63-30(3)54)41(28)48(51,5)6)38(25-39-50(44,27-61-39)66-31(4)55)64-40(56)24-17-32-15-18-33(19-16-32)42(57)34-20-22-36(23-21-34)52(8)9/h10-24,37-39,43-44,46,60H,25-27H2,1-9H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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 905.99 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-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 11963984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).