2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate

C57H66N2O18S2 — CID 122179649

About 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate

2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 122179649) has the molecular formula C57H66N2O18S2 and a molecular weight of 1131.28 g/mol. Its IUPAC name is 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 122179649
• Molecular Formula: C57H66N2O18S2
• Molecular Weight: 1131.28 g/mol
• Exact Mass: 1130.38
• IUPAC Name: 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCOC(=O)[C@@H]4CCCN4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C57H66N2O18S2/c1-32-39(74-52(67)45(43(35-17-10-7-11-18-35)59-49(64)36-19-12-8-13-20-36)75-53(68)71-26-28-79-78-27-25-70-51(66)38-23-16-24-58-38)30-57(69)48(76-50(65)37-21-14-9-15-22-37)46-55(6,40(62)29-41-56(46,31-72-41)77-34(3)61)47(63)44(73-33(2)60)42(32)54(57,4)5/h7-15,17-22,38-41,43-46,48,58,62,69H,16,23-31H2,1-6H3,(H,59,64)/t38-,39-,40-,41+,43-,44+,45+,46-,48-,55+,56-,57+/m0/s1
• InChIKey: SRHRVSMYGWXPST-IHDPVPNPSA-N
• XLogP: 5.57
• TPSA: 274.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.28
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate (CID 122179649) is 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCOC(=O)[C@@H]4CCCN4)[C@@H](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 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate?

The InChIKey is SRHRVSMYGWXPST-IHDPVPNPSA-N. The full InChI is InChI=1S/C57H66N2O18S2/c1-32-39(74-52(67)45(43(35-17-10-7-11-18-35)59-49(64)36-19-12-8-13-20-36)75-53(68)71-26-28-79-78-27-25-70-51(66)38-23-16-24-58-38)30-57(69)48(76-50(65)37-21-14-9-15-22-37)46-55(6,40(62)29-41-56(46,31-72-41)77-34(3)61)47(63)44(73-33(2)60)42(32)54(57,4)5/h7-15,17-22,38-41,43-46,48,58,62,69H,16,23-31H2,1-6H3,(H,59,64)/t38-,39-,40-,41+,43-,44+,45+,46-,48-,55+,56-,57+/m0/s1.

What are the key properties of 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate?

2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 1131.28 g/mol, XLogP of 5.57, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 122179649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).