[(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate

C56H84O20 — CID 11029546

About [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate

[(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate (PubChem CID 11029546) has the molecular formula C56H84O20 and a molecular weight of 1077.27 g/mol. Its IUPAC name is [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
• PubChem CID: 11029546
• Molecular Formula: C56H84O20
• Molecular Weight: 1077.27 g/mol
• Exact Mass: 1076.56
• IUPAC Name: [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@]6(C)[C@H]7C[C@@H](OC(=O)c8ccccc8)[C@]8(C)[C@H](C(C)=O)CC[C@]8(O)[C@]7(O)C[C@@H]7O[C@@]76C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C56H84O20/c1-27(57)34-18-20-56(62)53(34,7)39(72-50(60)32-15-13-12-14-16-32)24-38-52(6)19-17-33(25-55(52)40(76-55)26-54(38,56)61)71-41-21-35(63-8)46(29(3)67-41)73-42-22-36(64-9)47(30(4)68-42)74-43-23-37(65-10)48(31(5)69-43)75-51-45(59)49(66-11)44(58)28(2)70-51/h12-16,28-31,33-49,51,58-59,61-62H,17-26H2,1-11H3/t28-,29-,30-,31-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,51+,52-,53+,54+,55+,56-/m1/s1
• InChIKey: BSJZKLFQEFWIBW-CGHDYVGGSA-N
• XLogP: 3.90
• TPSA: 247.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.27
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The IUPAC name of [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate (CID 11029546) is [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate.

What is the SMILES notation for [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The canonical SMILES for [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate is CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@]6(C)[C@H]7C[C@@H](OC(=O)c8ccccc8)[C@]8(C)[C@H](C(C)=O)CC[C@]8(O)[C@]7(O)C[C@@H]7O[C@@]76C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O.

What is the InChIKey of [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The InChIKey is BSJZKLFQEFWIBW-CGHDYVGGSA-N. The full InChI is InChI=1S/C56H84O20/c1-27(57)34-18-20-56(62)53(34,7)39(72-50(60)32-15-13-12-14-16-32)24-38-52(6)19-17-33(25-55(52)40(76-55)26-54(38,56)61)71-41-21-35(63-8)46(29(3)67-41)73-42-22-36(64-9)47(30(4)68-42)74-43-23-37(65-10)48(31(5)69-43)75-51-45(59)49(66-11)44(58)28(2)70-51/h12-16,28-31,33-49,51,58-59,61-62H,17-26H2,1-11H3/t28-,29-,30-,31-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,51+,52-,53+,54+,55+,56-/m1/s1.

What are the key properties of [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

[(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate has a molecular weight of 1077.27 g/mol, XLogP of 3.90, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate is sourced from PubChem (CID 11029546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).