[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate

C45H63N3O15 — CID 42621910

About [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 42621910) has the molecular formula C45H63N3O15 and a molecular weight of 886.00 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 42621910
• Molecular Formula: C45H63N3O15
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.43
• IUPAC Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)N4CCN(C)CC4)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C45H63N3O15/c1-11-27(46-39(55)63-41(4,5)6)32(51)38(54)59-28-22-45(57)36(61-37(53)26-15-13-12-14-16-26)34-43(9,29(50)21-30-44(34,23-58-30)62-25(3)49)35(52)33(31(24(28)2)42(45,7)8)60-40(56)48-19-17-47(10)18-20-48/h12-16,27-30,32-34,36,50-51,57H,11,17-23H2,1-10H3,(H,46,55)/t27-,28+,29+,30-,32-,33-,34?,36?,43-,44+,45-/m1/s1
• InChIKey: KDVSQJSESKXRDW-IBTRCDMXSA-N
• XLogP: 2.69
• TPSA: 237.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate (CID 42621910) is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate is CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)N4CCN(C)CC4)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is KDVSQJSESKXRDW-IBTRCDMXSA-N. The full InChI is InChI=1S/C45H63N3O15/c1-11-27(46-39(55)63-41(4,5)6)32(51)38(54)59-28-22-45(57)36(61-37(53)26-15-13-12-14-16-26)34-43(9,29(50)21-30-44(34,23-58-30)62-25(3)49)35(52)33(31(24(28)2)42(45,7)8)60-40(56)48-19-17-47(10)18-20-48/h12-16,27-30,32-34,36,50-51,57H,11,17-23H2,1-10H3,(H,46,55)/t27-,28+,29+,30-,32-,33-,34?,36?,43-,44+,45-/m1/s1.

What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate?

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 886.00 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 42621910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).