[(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate

C54H53F2NO15 — CID 10284774

About [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate

[(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate (PubChem CID 10284774) has the molecular formula C54H53F2NO15 and a molecular weight of 994.01 g/mol. Its IUPAC name is [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

• Compound Name: [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate
• PubChem CID: 10284774
• Molecular Formula: C54H53F2NO15
• Molecular Weight: 994.01 g/mol
• Exact Mass: 993.34
• IUPAC Name: [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4ccc(F)cc4F)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C54H53F2NO15/c1-28-37(69-50(65)43(70-49(64)35-23-22-34(55)24-36(35)56)41(31-16-10-7-11-17-31)57-47(62)32-18-12-8-13-19-32)26-54(66)46(71-48(63)33-20-14-9-15-21-33)44-52(6,38(60)25-39-53(44,27-67-39)72-30(3)59)45(61)42(68-29(2)58)40(28)51(54,4)5/h7-24,37-39,41-44,46,60,66H,25-27H2,1-6H3,(H,57,62)/t37-,38-,39+,41-,42+,43+,44?,46?,52+,53-,54+/m0/s1
• InChIKey: ZZMBUIBJSXGJPO-WFHWTLAOSA-N
• XLogP: 5.88
• TPSA: 227.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.01
LogP ≤ 5	5.88
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate?

The IUPAC name of [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate (CID 10284774) is [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate.

What is the SMILES notation for [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate?

The canonical SMILES for [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4ccc(F)cc4F)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate?

The InChIKey is ZZMBUIBJSXGJPO-WFHWTLAOSA-N. The full InChI is InChI=1S/C54H53F2NO15/c1-28-37(69-50(65)43(70-49(64)35-23-22-34(55)24-36(35)56)41(31-16-10-7-11-17-31)57-47(62)32-18-12-8-13-19-32)26-54(66)46(71-48(63)33-20-14-9-15-21-33)44-52(6,38(60)25-39-53(44,27-67-39)72-30(3)59)45(61)42(68-29(2)58)40(28)51(54,4)5/h7-24,37-39,41-44,46,60,66H,25-27H2,1-6H3,(H,57,62)/t37-,38-,39+,41-,42+,43+,44?,46?,52+,53-,54+/m0/s1.

What are the key properties of [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate?

[(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 994.01 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 10284774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).