[(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

C47H49NO13 — CID 100972887

About [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

[(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate (PubChem CID 100972887) has the molecular formula C47H49NO13 and a molecular weight of 835.90 g/mol. Its IUPAC name is [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
• PubChem CID: 100972887
• Molecular Formula: C47H49NO13
• Molecular Weight: 835.90 g/mol
• Exact Mass: 835.32
• IUPAC Name: [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
• SMILES: C=C(C)[C@@]12C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1[C@@H](OC(C)=O)C(=O)[C@@]1(C)C(C2OC(=O)c2ccccc2)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C47H49NO13/c1-25(2)46-23-32(59-44(56)37(52)36(29-16-10-7-11-17-29)48-42(54)30-18-12-8-13-19-30)26(3)35(46)38(58-27(4)49)40(53)45(6)33(51)22-34-47(24-57-34,61-28(5)50)39(45)41(46)60-43(55)31-20-14-9-15-21-31/h7-21,32-34,36-39,41,51-52H,1,22-24H2,2-6H3,(H,48,54)/t32-,33-,34+,36-,37+,38+,39?,41?,45+,46-,47-/m0/s1
• InChIKey: RGVIJFNXEYABIO-KENBJGFBSA-N
• XLogP: 4.54
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.90
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?

The IUPAC name of [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate (CID 100972887) is [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate.

What is the SMILES notation for [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?

The canonical SMILES for [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate is C=C(C)[C@@]12C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1[C@@H](OC(C)=O)C(=O)[C@@]1(C)C(C2OC(=O)c2ccccc2)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1O.

What is the InChIKey of [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?

The InChIKey is RGVIJFNXEYABIO-KENBJGFBSA-N. The full InChI is InChI=1S/C47H49NO13/c1-25(2)46-23-32(59-44(56)37(52)36(29-16-10-7-11-17-29)48-42(54)30-18-12-8-13-19-30)26(3)35(46)38(58-27(4)49)40(53)45(6)33(51)22-34-47(24-57-34,61-28(5)50)39(45)41(46)60-43(55)31-20-14-9-15-21-31/h7-21,32-34,36-39,41,51-52H,1,22-24H2,2-6H3,(H,48,54)/t32-,33-,34+,36-,37+,38+,39?,41?,45+,46-,47-/m0/s1.

What are the key properties of [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate?

[(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate has a molecular weight of 835.90 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,8R,10S,11S,13R,16S)-8,16-diacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-3-prop-1-en-2-yl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate is sourced from PubChem (CID 100972887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).