[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C50H55NO15 — CID 88946930

About [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 88946930) has the molecular formula C50H55NO15 and a molecular weight of 909.98 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 88946930
• Molecular Formula: C50H55NO15
• Molecular Weight: 909.98 g/mol
• Exact Mass: 909.36
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@H](C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H55NO15/c1-7-17-36(55)64-43(40(30-18-11-8-12-19-30)51-45(57)31-20-13-9-14-21-31)47(59)63-34-25-50(60)44(65-46(58)32-22-15-10-16-23-32)39-37(33(54)24-35-49(39,26-61-35)66-29(4)53)41(56)42(62-28(3)52)38(27(34)2)48(50,5)6/h8-16,18-23,33-35,37,39-40,42-44,54,60H,7,17,24-26H2,1-6H3,(H,51,57)/t33-,34-,35+,37-,39+,40-,42+,43+,44-,49-,50+/m0/s1
• InChIKey: RBHXHCUSTGNWBW-LPAPRIRHSA-N
• XLogP: 4.70
• TPSA: 227.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 88946930) is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@H](C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is RBHXHCUSTGNWBW-LPAPRIRHSA-N. The full InChI is InChI=1S/C50H55NO15/c1-7-17-36(55)64-43(40(30-18-11-8-12-19-30)51-45(57)31-20-13-9-14-21-31)47(59)63-34-25-50(60)44(65-46(58)32-22-15-10-16-23-32)39-37(33(54)24-35-49(39,26-61-35)66-29(4)53)41(56)42(62-28(3)52)38(27(34)2)48(50,5)6/h8-16,18-23,33-35,37,39-40,42-44,54,60H,7,17,24-26H2,1-6H3,(H,51,57)/t33-,34-,35+,37-,39+,40-,42+,43+,44-,49-,50+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 909.98 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 88946930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).