[(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C48H55NO12 — CID 44591143

About [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 44591143) has the molecular formula C48H55NO12 and a molecular weight of 837.96 g/mol. Its IUPAC name is [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 44591143
• Molecular Formula: C48H55NO12
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.37
• IUPAC Name: [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@H]3OC(C)(C)O[C@@H]31)C2(C)C
• InChI: InChI=1S/C48H55NO12/c1-26-32(57-44(55)37(52)36(28-17-11-8-12-18-28)49-42(53)29-19-13-9-14-20-29)23-31-38(58-43(54)30-21-15-10-16-22-30)40-47(7,33(51)24-34-48(40,25-56-34)59-27(2)50)41-39(35(26)45(31,3)4)60-46(5,6)61-41/h8-22,31-34,36-41,51-52H,23-25H2,1-7H3,(H,49,53)/t31-,32-,33-,34+,36-,37+,38+,39+,40-,41-,47+,48-/m0/s1
• InChIKey: DFLKESBYCZDFHJ-WPLHYTSESA-N
• XLogP: 5.64
• TPSA: 176.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 44591143) is [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@H]3OC(C)(C)O[C@@H]31)C2(C)C.

What is the InChIKey of [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is DFLKESBYCZDFHJ-WPLHYTSESA-N. The full InChI is InChI=1S/C48H55NO12/c1-26-32(57-44(55)37(52)36(28-17-11-8-12-18-28)49-42(53)29-19-13-9-14-20-29)23-31-38(58-43(54)30-21-15-10-16-22-30)40-47(7,33(51)24-34-48(40,25-56-34)59-27(2)50)41-39(35(26)45(31,3)4)60-46(5,6)61-41/h8-22,31-34,36-41,51-52H,23-25H2,1-7H3,(H,49,53)/t31-,32-,33-,34+,36-,37+,38+,39+,40-,41-,47+,48-/m0/s1.

What are the key properties of [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 837.96 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 44591143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).