[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C87H121N3O27 — CID 159844451

About [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 159844451) has the molecular formula C87H121N3O27 and a molecular weight of 1640.92 g/mol. Its IUPAC name is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 159844451
• Molecular Formula: C87H121N3O27
• Molecular Weight: 1640.92 g/mol
• Exact Mass: 1639.82
• IUPAC Name: [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4[C@@](C)(CC[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C.CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)(CC[C@H]4OC[C@]43OC(C)=O)[C@@H]3O[C@H](CN4CC(C)(O)C4)O[C@@H]3C(=C1C)C2(C)C
• InChI: InChI=1S/C45H64N2O14.C42H57NO13/c1-11-27(46-39(52)61-40(4,5)6)32(49)38(51)56-28-19-45(54)36(59-37(50)26-15-13-12-14-16-26)34-43(10,18-17-29-44(34,23-55-29)60-25(3)48)35-33(31(24(28)2)41(45,7)8)57-30(58-35)20-47-21-42(9,53)22-47;1-11-25(43-37(48)56-38(5,6)7)30(45)36(47)51-26-20-42(49)34(54-35(46)24-16-14-13-15-17-24)32-40(10,19-18-27-41(32,21-50-27)55-23(4)44)33-31(52-28(12-2)53-33)29(22(26)3)39(42,8)9/h12-16,27-30,32-36,49,53-54H,11,17-23H2,1-10H3,(H,46,52);12-17,25-28,30-34,45,49H,2,11,18-21H2,1,3-10H3,(H,43,48)/t27-,28-,29+,30+,32+,33+,34-,35+,36-,43+,44-,45+;25-,26-,27+,28+,30+,31+,32-,33+,34-,40+,41-,42+/m00/s1
• InChIKey: NPCRERXJTAJCDY-XAWVIFPXSA-N
• XLogP: 8.27
• TPSA: 394.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.92
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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 [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 159844451) is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4[C@@](C)(CC[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C.CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C)(CC[C@H]4OC[C@]43OC(C)=O)[C@@H]3O[C@H](CN4CC(C)(O)C4)O[C@@H]3C(=C1C)C2(C)C.

What is the InChIKey of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is NPCRERXJTAJCDY-XAWVIFPXSA-N. The full InChI is InChI=1S/C45H64N2O14.C42H57NO13/c1-11-27(46-39(52)61-40(4,5)6)32(49)38(51)56-28-19-45(54)36(59-37(50)26-15-13-12-14-16-26)34-43(10,18-17-29-44(34,23-55-29)60-25(3)48)35-33(31(24(28)2)41(45,7)8)57-30(58-35)20-47-21-42(9,53)22-47;1-11-25(43-37(48)56-38(5,6)7)30(45)36(47)51-26-20-42(49)34(54-35(46)24-16-14-13-15-17-24)32-40(10,19-18-27-41(32,21-50-27)55-23(4)44)33-31(52-28(12-2)53-33)29(22(26)3)39(42,8)9/h12-16,27-30,32-36,49,53-54H,11,17-23H2,1-10H3,(H,46,52);12-17,25-28,30-34,45,49H,2,11,18-21H2,1,3-10H3,(H,43,48)/t27-,28-,29+,30+,32+,33+,34-,35+,36-,43+,44-,45+;25-,26-,27+,28+,30+,31+,32-,33+,34-,40+,41-,42+/m00/s1.

What are the key properties of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 1640.92 g/mol, XLogP of 8.27, 19 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-16-hydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 159844451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).