[(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate

C48H54O10 — CID 10557255

About [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate (PubChem CID 10557255) has the molecular formula C48H54O10 and a molecular weight of 790.95 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate
• PubChem CID: 10557255
• Molecular Formula: C48H54O10
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.37
• IUPAC Name: [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43OC(=O)C5)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C48H54O10/c1-29-39(55-42(50)30-13-7-4-8-14-30)40(56-43(51)31-15-9-5-10-16-31)41(57-44(52)32-17-11-6-12-18-32)45(53-29)54-35-22-24-46(2)33(27-35)19-20-37-36(46)23-25-47(3)34-21-26-48(37,47)58-38(49)28-34/h4-18,29,33-37,39-41,45H,19-28H2,1-3H3/t29-,33+,34+,35-,36-,37+,39-,40+,41+,45-,46-,47+,48-/m0/s1
• InChIKey: MFOWNLMMTYEWJK-SEXKGJNQSA-N
• XLogP: 8.52
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate (CID 10557255) is [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate is C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43OC(=O)C5)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate?

The InChIKey is MFOWNLMMTYEWJK-SEXKGJNQSA-N. The full InChI is InChI=1S/C48H54O10/c1-29-39(55-42(50)30-13-7-4-8-14-30)40(56-43(51)31-15-9-5-10-16-31)41(57-44(52)32-17-11-6-12-18-32)45(53-29)54-35-22-24-46(2)33(27-35)19-20-37-36(46)23-25-47(3)34-21-26-48(37,47)58-38(49)28-34/h4-18,29,33-37,39-41,45H,19-28H2,1-3H3/t29-,33+,34+,35-,36-,37+,39-,40+,41+,45-,46-,47+,48-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate?

[(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate has a molecular weight of 790.95 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 10557255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).