[(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate

C46H65NO11 — CID 155022834

About [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate

[(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate (PubChem CID 155022834) has the molecular formula C46H65NO11 and a molecular weight of 808.02 g/mol. Its IUPAC name is [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
• PubChem CID: 155022834
• Molecular Formula: C46H65NO11
• Molecular Weight: 808.02 g/mol
• Exact Mass: 807.46
• IUPAC Name: [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate
• SMILES: C=CC1(C)O[C@H]2CC3=C(C)[C@@H](OC(=O)C[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CC[C@@H]5C[C@H](O1)[C@@]24C)C3(C)C
• InChI: InChI=1S/C46H65NO11/c1-13-43(11)56-34-22-30-19-20-45(30,55-28(5)48)37-38(54-39(50)29-17-15-14-16-18-29)46(52)25-33(27(4)32(42(46,9)10)24-35(57-43)44(34,37)12)53-36(49)23-31(21-26(2)3)47-40(51)58-41(6,7)8/h13-18,26,30-31,33-35,37-38,52H,1,19-25H2,2-12H3,(H,47,51)/t30-,31+,33+,34+,35+,37+,38+,43?,44+,45+,46-/m1/s1
• InChIKey: ZGWLVQBVASRYDI-XUWPYFAVSA-N
• XLogP: 7.76
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.02
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?

The IUPAC name of [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate (CID 155022834) is [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate.

What is the SMILES notation for [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?

The canonical SMILES for [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate is C=CC1(C)O[C@H]2CC3=C(C)[C@@H](OC(=O)C[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CC[C@@H]5C[C@H](O1)[C@@]24C)C3(C)C.

What is the InChIKey of [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?

The InChIKey is ZGWLVQBVASRYDI-XUWPYFAVSA-N. The full InChI is InChI=1S/C46H65NO11/c1-13-43(11)56-34-22-30-19-20-45(30,55-28(5)48)37-38(54-39(50)29-17-15-14-16-18-29)46(52)25-33(27(4)32(42(46,9)10)24-35(57-43)44(34,37)12)53-36(49)23-31(21-26(2)3)47-40(51)58-41(6,7)8/h13-18,26,30-31,33-35,37-38,52H,1,19-25H2,2-12H3,(H,47,51)/t30-,31+,33+,34+,35+,37+,38+,43?,44+,45+,46-/m1/s1.

What are the key properties of [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate?

[(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate has a molecular weight of 808.02 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,7S,11S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-17-hydroxy-9,14,19,20,20-pentamethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-8,10-dioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate is sourced from PubChem (CID 155022834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).