2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate

C54H65N3O17 — CID 11062091

About 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate

2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate (PubChem CID 11062091) has the molecular formula C54H65N3O17 and a molecular weight of 1028.12 g/mol. Its IUPAC name is 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate.

Molecular Properties

• Compound Name: 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate
• PubChem CID: 11062091
• Molecular Formula: C54H65N3O17
• Molecular Weight: 1028.12 g/mol
• Exact Mass: 1027.43
• IUPAC Name: 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate
• SMILES: CC(=O)[O-].C[NH2+]CCN(C)C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H61N3O15.C2H4O2/c1-29-35(67-47(62)41(68-48(63)55(8)25-24-53-7)39(32-18-12-9-13-19-32)54-45(60)33-20-14-10-15-21-33)27-52(64)44(69-46(61)34-22-16-11-17-23-34)42-50(6,36(58)26-37-51(42,28-65-37)70-31(3)57)43(59)40(66-30(2)56)38(29)49(52,4)5;1-2(3)4/h9-23,35-37,39-42,44,53,58,64H,24-28H2,1-8H3,(H,54,60);1H3,(H,3,4)/t35-,36-,37+,39-,40+,41+,42-,44-,50+,51-,52+;/m0./s1
• InChIKey: UNEMDHAIYURORH-UZWVDMOUSA-N
• XLogP: 1.76
• TPSA: 287.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.12
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate?

The IUPAC name of 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate (CID 11062091) is 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate.

What is the SMILES notation for 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate?

The canonical SMILES for 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate is CC(=O)[O-].C[NH2+]CCN(C)C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate?

The InChIKey is UNEMDHAIYURORH-UZWVDMOUSA-N. The full InChI is InChI=1S/C52H61N3O15.C2H4O2/c1-29-35(67-47(62)41(68-48(63)55(8)25-24-53-7)39(32-18-12-9-13-19-32)54-45(60)33-20-14-10-15-21-33)27-52(64)44(69-46(61)34-22-16-11-17-23-34)42-50(6,36(58)26-37-51(42,28-65-37)70-31(3)57)43(59)40(66-30(2)56)38(29)49(52,4)5;1-2(3)4/h9-23,35-37,39-42,44,53,58,64H,24-28H2,1-8H3,(H,54,60);1H3,(H,3,4)/t35-,36-,37+,39-,40+,41+,42-,44-,50+,51-,52+;/m0./s1.

What are the key properties of 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate?

2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate has a molecular weight of 1028.12 g/mol, XLogP of 1.76, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate is sourced from PubChem (CID 11062091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).