[(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate

C46H61NO15 — CID 90683300

About [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate

[(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate (PubChem CID 90683300) has the molecular formula C46H61NO15 and a molecular weight of 867.99 g/mol. Its IUPAC name is [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
• PubChem CID: 90683300
• Molecular Formula: C46H61NO15
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.40
• IUPAC Name: [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CCO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C46H61NO15/c1-23(2)20-28(47-41(55)62-42(5,6)7)33(50)40(54)58-29-22-46(56)37(60-39(53)26-14-12-11-13-15-26)35-44(10,30(49)21-31-45(35,18-19-57-31)61-25(4)48)36(51)34(59-38(52)27-16-17-27)32(24(29)3)43(46,8)9/h11-15,20,27-31,33-35,37,49-50,56H,16-19,21-22H2,1-10H3,(H,47,55)/t28-,29-,30-,31+,33+,34+,35-,37-,44+,45-,46+/m0/s1
• InChIKey: QZOIJKGBGAPYMO-QCPQBSTPSA-N
• XLogP: 4.20
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate (CID 90683300) is [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate is CC(=O)O[C@@]12CCO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate?

The InChIKey is QZOIJKGBGAPYMO-QCPQBSTPSA-N. The full InChI is InChI=1S/C46H61NO15/c1-23(2)20-28(47-41(55)62-42(5,6)7)33(50)40(54)58-29-22-46(56)37(60-39(53)26-14-12-11-13-15-26)35-44(10,30(49)21-31-45(35,18-19-57-31)61-25(4)48)36(51)34(59-38(52)27-16-17-27)32(24(29)3)43(46,8)9/h11-15,20,27-31,33-35,37,49-50,56H,16-19,21-22H2,1-10H3,(H,47,55)/t28-,29-,30-,31+,33+,34+,35-,37-,44+,45-,46+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate?

[(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate has a molecular weight of 867.99 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 90683300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).