[(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate

C47H69NO15 — CID 146946757

About [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate

[(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate (PubChem CID 146946757) has the molecular formula C47H69NO15 and a molecular weight of 888.06 g/mol. Its IUPAC name is [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate.

Molecular Properties

• Compound Name: [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate
• PubChem CID: 146946757
• Molecular Formula: C47H69NO15
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.47
• IUPAC Name: [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate
• SMILES: C=CC(O)OC(CC1CCO1)C1(C)C[C@@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)C(O)C(CC(C)C)NC(=O)OC(C)(C)C)CC(O)(C(OC(=O)c3ccccc3)C1COC(C)=O)C2(C)C
• InChI: InChI=1S/C47H69NO15/c1-13-37(51)61-36(22-31-19-20-57-31)46(12)23-35(59-29(6)50)38-27(4)34(60-42(54)39(52)33(21-26(2)3)48-43(55)63-44(7,8)9)24-47(56,45(38,10)11)40(32(46)25-58-28(5)49)62-41(53)30-17-15-14-16-18-30/h13-18,26,31-37,39-40,51-52,56H,1,19-25H2,2-12H3,(H,48,55)/t31?,32?,33?,34-,35+,36?,37?,39?,40?,46?,47?/m0/s1
• InChIKey: AHYARSMSLMATEJ-OXQJQTNHSA-N
• XLogP: 5.49
• TPSA: 222.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate?

The IUPAC name of [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate (CID 146946757) is [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate.

What is the SMILES notation for [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate?

The canonical SMILES for [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate is C=CC(O)OC(CC1CCO1)C1(C)C[C@@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)C(O)C(CC(C)C)NC(=O)OC(C)(C)C)CC(O)(C(OC(=O)c3ccccc3)C1COC(C)=O)C2(C)C.

What is the InChIKey of [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate?

The InChIKey is AHYARSMSLMATEJ-OXQJQTNHSA-N. The full InChI is InChI=1S/C47H69NO15/c1-13-37(51)61-36(22-31-19-20-57-31)46(12)23-35(59-29(6)50)38-27(4)34(60-42(54)39(52)33(21-26(2)3)48-43(55)63-44(7,8)9)24-47(56,45(38,10)11)40(32(46)25-58-28(5)49)62-41(53)30-17-15-14-16-18-30/h13-18,26,31-37,39-40,51-52,56H,1,19-25H2,2-12H3,(H,48,55)/t31?,32?,33?,34-,35+,36?,37?,39?,40?,46?,47?/m0/s1.

What are the key properties of [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate?

[(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate has a molecular weight of 888.06 g/mol, XLogP of 5.49, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,9S)-6-acetyloxy-3-(acetyloxymethyl)-1-hydroxy-9-[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-[1-(1-hydroxyprop-2-enoxy)-2-(oxetan-2-yl)ethyl]-4,8,11,11-tetramethyl-2-bicyclo[5.3.1]undec-7-enyl] benzoate is sourced from PubChem (CID 146946757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).