[(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C45H53NO14 — CID 125038110

About [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 125038110) has the molecular formula C45H53NO14 and a molecular weight of 831.91 g/mol. Its IUPAC name is [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 125038110
• Molecular Formula: C45H53NO14
• Molecular Weight: 831.91 g/mol
• Exact Mass: 831.35
• IUPAC Name: [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C/C=C(\C)C(=O)N[C@H](c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31-,33-,34+,35-,36+,38-,43+,44+,45-/m1/s1
• InChIKey: DBXFAPJCZABTDR-KRIHYOORSA-N
• XLogP: 3.39
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.91
LogP ≤ 5	3.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 125038110) is [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C/C=C(\C)C(=O)N[C@H](c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.

What is the InChIKey of [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is DBXFAPJCZABTDR-KRIHYOORSA-N. The full InChI is InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31-,33-,34+,35-,36+,38-,43+,44+,45-/m1/s1.

What are the key properties of [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 831.91 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 125038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).