[(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate

C43H51NO14 — CID 131700553

About [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate

[(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate (PubChem CID 131700553) has the molecular formula C43H51NO14 and a molecular weight of 805.87 g/mol. Its IUPAC name is [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate
• PubChem CID: 131700553
• Molecular Formula: C43H51NO14
• Molecular Weight: 805.87 g/mol
• Exact Mass: 805.33
• IUPAC Name: [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)OC12CO[C@@H]1C1OC1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C43H51NO14/c1-21-25(54-37(50)29(47)27(23-15-11-9-12-16-23)44-38(51)58-39(3,4)5)19-43(52)35(56-36(49)24-17-13-10-14-18-24)31-41(8,32(48)28(46)26(21)40(43,6)7)33-30(55-33)34-42(31,20-53-34)57-22(2)45/h9-18,25,27-31,33-35,46-47,52H,19-20H2,1-8H3,(H,44,51)/t25-,27+,28-,29+,30?,31+,33?,34-,35-,41-,42?,43-/m1/s1
• InChIKey: YIMIGTNUBJPFFC-GVTQPFIESA-N
• XLogP: 3.28
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.87
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate (CID 131700553) is [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate is CC(=O)OC12CO[C@@H]1C1OC1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate?

The InChIKey is YIMIGTNUBJPFFC-GVTQPFIESA-N. The full InChI is InChI=1S/C43H51NO14/c1-21-25(54-37(50)29(47)27(23-15-11-9-12-16-23)44-38(51)58-39(3,4)5)19-43(52)35(56-36(49)24-17-13-10-14-18-24)31-41(8,32(48)28(46)26(21)40(43,6)7)33-30(55-33)34-42(31,20-53-34)57-22(2)45/h9-18,25,27-31,33-35,46-47,52H,19-20H2,1-8H3,(H,44,51)/t25-,27+,28-,29+,30?,31+,33?,34-,35-,41-,42?,43-/m1/s1.

What are the key properties of [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate?

[(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate has a molecular weight of 805.87 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,7R,11S,13R,16R)-4-acetyloxy-1,13-dihydroxy-16-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,15,18,18-tetramethyl-12-oxo-6,9-dioxapentacyclo[12.3.1.03,11.04,7.08,10]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 131700553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).