[(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C45H59NO16 — CID 121262840

About [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 121262840) has the molecular formula C45H59NO16 and a molecular weight of 869.96 g/mol. Its IUPAC name is [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 121262840
• Molecular Formula: C45H59NO16
• Molecular Weight: 869.96 g/mol
• Exact Mass: 869.38
• IUPAC Name: [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34CC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)OC[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C45H59NO16/c1-21(2)17-27(46-40(55)62-41(6,7)8)31(51)39(54)59-32-22(3)30-33(57-23(4)47)35(52)43(11)28(49)18-26-20-56-45(26,61-24(5)48)34(43)37(60-38(53)25-15-13-12-14-16-25)44(42(30,9)10)19-29(50)58-36(32)44/h12-16,21,26-28,31-34,36-37,49,51H,17-20H2,1-11H3,(H,46,55)/t26-,27-,28-,31+,32+,33+,34-,36-,37-,43+,44-,45-/m0/s1
• InChIKey: YWPCYBBICIGZHW-CHYJLJPGSA-N
• XLogP: 3.89
• TPSA: 236.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.96
LogP ≤ 5	3.89
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 121262840) is [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34CC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)OC[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is YWPCYBBICIGZHW-CHYJLJPGSA-N. The full InChI is InChI=1S/C45H59NO16/c1-21(2)17-27(46-40(55)62-41(6,7)8)31(51)39(54)59-32-22(3)30-33(57-23(4)47)35(52)43(11)28(49)18-26-20-56-45(26,61-24(5)48)34(43)37(60-38(53)25-15-13-12-14-16-25)44(42(30,9)10)19-29(50)58-36(32)44/h12-16,21,26-28,31-34,36-37,49,51H,17-20H2,1-11H3,(H,46,55)/t26-,27-,28-,31+,32+,33+,34-,36-,37-,43+,44-,45-/m0/s1.

What are the key properties of [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 869.96 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4S,7S,9S,10S,12R,15R,16R)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-5,17-dioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 121262840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).