bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C99H112N2O22 — CID 58193759

About bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 58193759) has the molecular formula C99H112N2O22 and a molecular weight of 1681.98 g/mol. Its IUPAC name is bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• PubChem CID: 58193759
• Molecular Formula: C99H112N2O22
• Molecular Weight: 1681.98 g/mol
• Exact Mass: 1680.77
• IUPAC Name: bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• SMILES: CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]4(O)C(OC(=O)c5ccccc5)C5[C@]6(C)CO[C@@H]6C[C@H](C)[C@@]5(C)C(=O)[C@H](C)C(=C1C)C4(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C
• InChI: InChI=1S/C99H112N2O22/c1-53-47-67-94(13,51-114-67)77-81(120-85(106)63-43-31-21-32-44-63)98(112)49-65(55(3)69(91(98,7)8)57(5)79(102)96(53,77)15)116-87(108)73(71(59-35-23-17-24-36-59)100-83(104)61-39-27-19-28-40-61)118-89(110)75-76(123-93(11,12)122-75)90(111)119-74(72(60-37-25-18-26-38-60)101-84(105)62-41-29-20-30-42-62)88(109)117-66-50-99(113)82(121-86(107)64-45-33-22-34-46-64)78-95(14)52-115-68(95)48-54(2)97(78,16)80(103)58(6)70(56(66)4)92(99,9)10/h17-46,53-54,57-58,65-68,71-78,81-82,112-113H,47-52H2,1-16H3,(H,100,104)(H,101,105)/t53-,54-,57+,58+,65-,66-,67+,68+,71-,72-,73+,74+,75+,76+,77?,78?,81?,82?,94+,95+,96+,97+,98+,99+/m0/s1
• InChIKey: BFKFGCFMRSGFGC-UYBIMOCVSA-N
• XLogP: 13.47
• TPSA: 327.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.98
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The IUPAC name of bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 58193759) is bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

What is the SMILES notation for bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The canonical SMILES for bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]4(O)C(OC(=O)c5ccccc5)C5[C@]6(C)CO[C@@H]6C[C@H](C)[C@@]5(C)C(=O)[C@H](C)C(=C1C)C4(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.

What is the InChIKey of bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The InChIKey is BFKFGCFMRSGFGC-UYBIMOCVSA-N. The full InChI is InChI=1S/C99H112N2O22/c1-53-47-67-94(13,51-114-67)77-81(120-85(106)63-43-31-21-32-44-63)98(112)49-65(55(3)69(91(98,7)8)57(5)79(102)96(53,77)15)116-87(108)73(71(59-35-23-17-24-36-59)100-83(104)61-39-27-19-28-40-61)118-89(110)75-76(123-93(11,12)122-75)90(111)119-74(72(60-37-25-18-26-38-60)101-84(105)62-41-29-20-30-42-62)88(109)117-66-50-99(113)82(121-86(107)64-45-33-22-34-46-64)78-95(14)52-115-68(95)48-54(2)97(78,16)80(103)58(6)70(56(66)4)92(99,9)10/h17-46,53-54,57-58,65-68,71-78,81-82,112-113H,47-52H2,1-16H3,(H,100,104)(H,101,105)/t53-,54-,57+,58+,65-,66-,67+,68+,71-,72-,73+,74+,75+,76+,77?,78?,81?,82?,94+,95+,96+,97+,98+,99+/m0/s1.

What are the key properties of bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 1681.98 g/mol, XLogP of 13.47, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1S,2R)-1-benzamido-3-[[(1S,2S,4R,7R,9S,10R,12R,15S)-2-benzoyloxy-1-hydroxy-4,9,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 58193759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).