[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C94H114N2O25 — CID 158681328

About [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158681328) has the molecular formula C94H114N2O25 and a molecular weight of 1671.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-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,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158681328
• Molecular Formula: C94H114N2O25
• Molecular Weight: 1671.93 g/mol
• Exact Mass: 1670.77
• IUPAC Name: [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CO[C@H]1CC2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](OC)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C.CO[C@H]1CC2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](OC)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C48H55NO12.C46H59NO13/c1-27-33(59-44(54)38(57-8)37(30-18-12-9-13-19-30)49-42(52)31-20-14-10-15-21-31)25-48(55)41(60-43(53)32-22-16-11-17-23-32)39-46(6,40(51)28(2)36(27)45(48,4)5)34(56-7)24-35-47(39,26-58-35)61-29(3)50;1-25-30(57-40(51)35(55-11)34(28-18-14-12-15-19-28)47-41(52)60-42(4,5)6)23-46(53)38(58-39(50)29-20-16-13-17-21-29)36-44(9,37(49)26(2)33(25)43(46,7)8)31(54-10)22-32-45(36,24-56-32)59-27(3)48/h9-23,28,33-35,37-39,41,55H,24-26H2,1-8H3,(H,49,52);12-21,26,30-32,34-36,38,53H,22-24H2,1-11H3,(H,47,52)/t28-,33?,34+,35?,37+,38-,39+,41+,46-,47+,48-;26-,30?,31+,32?,34+,35-,36+,38+,44-,45+,46-/m11/s1
• InChIKey: IFDYQEZBIVEYHJ-AMHZBHLMSA-N
• XLogP: 11.59
• TPSA: 355.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.93
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-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,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158681328) is [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-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,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-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,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[C@H]1CC2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](OC)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C.CO[C@H]1CC2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](OC)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is IFDYQEZBIVEYHJ-AMHZBHLMSA-N. The full InChI is InChI=1S/C48H55NO12.C46H59NO13/c1-27-33(59-44(54)38(57-8)37(30-18-12-9-13-19-30)49-42(52)31-20-14-10-15-21-31)25-48(55)41(60-43(53)32-22-16-11-17-23-32)39-46(6,40(51)28(2)36(27)45(48,4)5)34(56-7)24-35-47(39,26-58-35)61-29(3)50;1-25-30(57-40(51)35(55-11)34(28-18-14-12-15-19-28)47-41(52)60-42(4,5)6)23-46(53)38(58-39(50)29-20-16-13-17-21-29)36-44(9,37(49)26(2)33(25)43(46,7)8)31(54-10)22-32-45(36,24-56-32)59-27(3)48/h9-23,28,33-35,37-39,41,55H,24-26H2,1-8H3,(H,49,52);12-21,26,30-32,34-36,38,53H,22-24H2,1-11H3,(H,47,52)/t28-,33?,34+,35?,37+,38-,39+,41+,46-,47+,48-;26-,30?,31+,32?,34+,35-,36+,38+,44-,45+,46-/m11/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1671.93 g/mol, XLogP of 11.59, 21 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-methoxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-9-methoxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158681328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).