[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

C53H61NO16 — CID 148568401

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (PubChem CID 148568401) has the molecular formula C53H61NO16 and a molecular weight of 968.06 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• PubChem CID: 148568401
• Molecular Formula: C53H61NO16
• Molecular Weight: 968.06 g/mol
• Exact Mass: 967.40
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• SMILES: COCCOCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CC[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H61NO16/c1-30-37(67-49(62)43(68-39(58)29-65-26-25-64-7)41(33-17-11-8-12-18-33)54-47(60)34-19-13-9-14-20-34)28-53(63)46(69-48(61)35-21-15-10-16-22-35)44-51(6,38(57)27-36-23-24-52(36,44)70-32(3)56)45(59)42(66-31(2)55)40(30)50(53,4)5/h8-22,36-38,41-44,46,57,63H,23-29H2,1-7H3,(H,54,60)/t36-,37+,38+,41+,42-,43-,44+,46+,51-,52+,53-/m1/s1
• InChIKey: MWJZMMOFWGEISX-ZPMDNDJZSA-N
• XLogP: 4.96
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (CID 148568401) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is COCCOCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CC[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The InChIKey is MWJZMMOFWGEISX-ZPMDNDJZSA-N. The full InChI is InChI=1S/C53H61NO16/c1-30-37(67-49(62)43(68-39(58)29-65-26-25-64-7)41(33-17-11-8-12-18-33)54-47(60)34-19-13-9-14-20-34)28-53(63)46(69-48(61)35-21-15-10-16-22-35)44-51(6,38(57)27-36-23-24-52(36,44)70-32(3)56)45(59)42(66-31(2)55)40(30)50(53,4)5/h8-22,36-38,41-44,46,57,63H,23-29H2,1-7H3,(H,54,60)/t36-,37+,38+,41+,42-,43-,44+,46+,51-,52+,53-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate has a molecular weight of 968.06 g/mol, XLogP of 4.96, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is sourced from PubChem (CID 148568401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).