bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C95H120N2O24 — CID 58193762

About bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 58193762) has the molecular formula C95H120N2O24 and a molecular weight of 1673.99 g/mol. Its IUPAC name is bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• PubChem CID: 58193762
• Molecular Formula: C95H120N2O24
• Molecular Weight: 1673.99 g/mol
• Exact Mass: 1672.82
• IUPAC Name: bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-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)OC(C)(C)C)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C
• InChI: InChI=1S/C95H120N2O24/c1-49-43-61-90(19,47-110-61)71-75(116-77(100)57-39-31-25-32-40-57)94(108)45-59(51(3)63(87(94,13)14)53(5)73(98)92(49,71)21)112-79(102)67(65(55-35-27-23-28-36-55)96-83(106)120-85(7,8)9)114-81(104)69-70(119-89(17,18)118-69)82(105)115-68(66(56-37-29-24-30-38-56)97-84(107)121-86(10,11)12)80(103)113-60-46-95(109)76(117-78(101)58-41-33-26-34-42-58)72-91(20)48-111-62(91)44-50(2)93(72,22)74(99)54(6)64(52(60)4)88(95,15)16/h23-42,49-50,53-54,59-62,65-72,75-76,108-109H,43-48H2,1-22H3,(H,96,106)(H,97,107)/t49-,50-,53+,54+,59-,60-,61+,62+,65-,66-,67+,68+,69+,70+,71?,72?,75?,76?,90+,91+,92+,93+,94+,95+/m0/s1
• InChIKey: BRHFGXPFCDFKIU-UYPNZUIOSA-N
• XLogP: 13.66
• TPSA: 345.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.99
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The IUPAC name of bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 58193762) is bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

What is the SMILES notation for bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The canonical SMILES for bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-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)OC(C)(C)C)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.

What is the InChIKey of bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

The InChIKey is BRHFGXPFCDFKIU-UYPNZUIOSA-N. The full InChI is InChI=1S/C95H120N2O24/c1-49-43-61-90(19,47-110-61)71-75(116-77(100)57-39-31-25-32-40-57)94(108)45-59(51(3)63(87(94,13)14)53(5)73(98)92(49,71)21)112-79(102)67(65(55-35-27-23-28-36-55)96-83(106)120-85(7,8)9)114-81(104)69-70(119-89(17,18)118-69)82(105)115-68(66(56-37-29-24-30-38-56)97-84(107)121-86(10,11)12)80(103)113-60-46-95(109)76(117-78(101)58-41-33-26-34-42-58)72-91(20)48-111-62(91)44-50(2)93(72,22)74(99)54(6)64(52(60)4)88(95,15)16/h23-42,49-50,53-54,59-62,65-72,75-76,108-109H,43-48H2,1-22H3,(H,96,106)(H,97,107)/t49-,50-,53+,54+,59-,60-,61+,62+,65-,66-,67+,68+,69+,70+,71?,72?,75?,76?,90+,91+,92+,93+,94+,95+/m0/s1.

What are the key properties of bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?

bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 1673.99 g/mol, XLogP of 13.66, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,3S)-1-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 58193762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).