4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate

C76H96N2O27S2 — CID 42623330

About 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate

4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate (PubChem CID 42623330) has the molecular formula C76H96N2O27S2 and a molecular weight of 1533.73 g/mol. Its IUPAC name is 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate
• PubChem CID: 42623330
• Molecular Formula: C76H96N2O27S2
• Molecular Weight: 1533.73 g/mol
• Exact Mass: 1532.56
• IUPAC Name: 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCC(=O)OCCOC(=O)CCOCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C76H96N2O27S2/c1-50-56(102-72(88)65(84)64(53-18-10-7-11-19-53)78-70(86)54-20-12-8-13-21-54)47-76(89)69(104-71(87)55-22-14-9-15-23-55)67-74(6,68(85)66(101-51(2)79)63(50)73(76,4)5)57(46-58-75(67,48-100-58)105-52(3)80)103-62(83)26-25-60(81)98-42-43-99-61(82)27-29-96-49-97-41-40-94-37-36-92-33-32-90-30-31-91-34-35-93-38-39-95-44-45-106-107-59-24-16-17-28-77-59/h7-24,28,56-58,64-67,69,84,89H,25-27,29-49H2,1-6H3,(H,78,86)/t56-,57-,58+,64-,65+,66+,67-,69-,74+,75-,76+/m0/s1
• InChIKey: OMOOZXJCEQUZCM-MTTVLFRCSA-N
• XLogP: 6.47
• TPSA: 366.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate?

The IUPAC name of 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate (CID 42623330) is 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate.

What is the SMILES notation for 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate?

The canonical SMILES for 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCC(=O)OCCOC(=O)CCOCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate?

The InChIKey is OMOOZXJCEQUZCM-MTTVLFRCSA-N. The full InChI is InChI=1S/C76H96N2O27S2/c1-50-56(102-72(88)65(84)64(53-18-10-7-11-19-53)78-70(86)54-20-12-8-13-21-54)47-76(89)69(104-71(87)55-22-14-9-15-23-55)67-74(6,68(85)66(101-51(2)79)63(50)73(76,4)5)57(46-58-75(67,48-100-58)105-52(3)80)103-62(83)26-25-60(81)98-42-43-99-61(82)27-29-96-49-97-41-40-94-37-36-92-33-32-90-30-31-91-34-35-93-38-39-95-44-45-106-107-59-24-16-17-28-77-59/h7-24,28,56-58,64-67,69,84,89H,25-27,29-49H2,1-6H3,(H,78,86)/t56-,57-,58+,64-,65+,66+,67-,69-,74+,75-,76+/m0/s1.

What are the key properties of 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate?

4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate has a molecular weight of 1533.73 g/mol, XLogP of 6.47, 45 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate is sourced from PubChem (CID 42623330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).