[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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

C44H59NO15 — CID 143634555

About [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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 143634555) has the molecular formula C44H59NO15 and a molecular weight of 841.95 g/mol. Its IUPAC name is [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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: 143634555
• Molecular Formula: C44H59NO15
• Molecular Weight: 841.95 g/mol
• Exact Mass: 841.39
• IUPAC Name: [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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)OC1COC2C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=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)c5ccccc5)[C@@H]3C21)C4(C)C
• InChI: InChI=1S/C44H59NO15/c1-21(2)17-26(45-40(53)60-41(6,7)8)34(49)39(52)58-28-19-44(54)37(59-38(51)25-15-13-12-14-16-25)33-31-27(55-20-29(31)56-23(4)46)18-30(48)43(33,11)36(50)35(57-24(5)47)32(22(28)3)42(44,9)10/h12-17,26-31,33-35,37,48-49,54H,18-20H2,1-11H3,(H,45,53)/t26-,27?,28-,29?,30-,31?,33-,34+,35+,37-,43+,44+/m0/s1
• InChIKey: QKXFIKVOFYUEBU-XTBKBAMCSA-N
• XLogP: 3.67
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.95
LogP ≤ 5	3.67
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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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 143634555) is [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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)OC1COC2C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=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)c5ccccc5)[C@@H]3C21)C4(C)C.

What is the InChIKey of [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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 QKXFIKVOFYUEBU-XTBKBAMCSA-N. The full InChI is InChI=1S/C44H59NO15/c1-21(2)17-26(45-40(53)60-41(6,7)8)34(49)39(52)58-28-19-44(54)37(59-38(51)25-15-13-12-14-16-25)33-31-27(55-20-29(31)56-23(4)46)18-30(48)43(33,11)36(50)35(57-24(5)47)32(22(28)3)42(44,9)10/h12-17,26-31,33-35,37,48-49,54H,18-20H2,1-11H3,(H,45,53)/t26-,27?,28-,29?,30-,31?,33-,34+,35+,37-,43+,44+/m0/s1.

What are the key properties of [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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 841.95 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-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 143634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).