[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C106H118N2O36 — CID 157099487

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 157099487) has the molecular formula C106H118N2O36 and a molecular weight of 1996.09 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 157099487
• Molecular Formula: C106H118N2O36
• Molecular Weight: 1996.09 g/mol
• Exact Mass: 1994.75
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)[C@@H](C)OC(=O)[C@@H](C)O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)[C@H](C)OC(=O)[C@H](C)O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/2C53H59NO18/c2*1-27-35(69-49(64)41(70-47(62)29(3)67-46(61)28(2)55)39(32-18-12-9-13-19-32)54-45(60)33-20-14-10-15-21-33)25-53(65)44(71-48(63)34-22-16-11-17-23-34)42-51(8,36(58)24-37-52(42,26-66-37)72-31(5)57)43(59)40(68-30(4)56)38(27)50(53,6)7/h2*9-23,28-29,35-37,39-42,44,55,58,65H,24-26H2,1-8H3,(H,54,60)/t28-,29-,35+,36+,37-,39?,40-,41-,42?,44?,51-,52+,53-;28-,29-,35-,36-,37+,39?,40+,41+,42?,44?,51+,52-,53+/m10/s1
• InChIKey: AFPGJQIEKFZGRP-OMVJVOGMSA-N
• XLogP: 7.20
• TPSA: 547.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.09
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 157099487) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-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,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)[C@@H](C)OC(=O)[C@@H](C)O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)[C@H](C)OC(=O)[C@H](C)O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is AFPGJQIEKFZGRP-OMVJVOGMSA-N. The full InChI is InChI=1S/2C53H59NO18/c2*1-27-35(69-49(64)41(70-47(62)29(3)67-46(61)28(2)55)39(32-18-12-9-13-19-32)54-45(60)33-20-14-10-15-21-33)25-53(65)44(71-48(63)34-22-16-11-17-23-34)42-51(8,36(58)24-37-52(42,26-66-37)72-31(5)57)43(59)40(68-30(4)56)38(27)50(53,6)7/h2*9-23,28-29,35-37,39-42,44,55,58,65H,24-26H2,1-8H3,(H,54,60)/t28-,29-,35+,36+,37-,39?,40-,41-,42?,44?,51-,52+,53-;28-,29-,35-,36-,37+,39?,40+,41+,42?,44?,51+,52-,53+/m10/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1996.09 g/mol, XLogP of 7.20, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 157099487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).