[15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate

C56H84O21 — CID 73094202

About [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate

[15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate (PubChem CID 73094202) has the molecular formula C56H84O21 and a molecular weight of 1093.27 g/mol. Its IUPAC name is [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate.

Molecular Properties

• Compound Name: [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
• PubChem CID: 73094202
• Molecular Formula: C56H84O21
• Molecular Weight: 1093.27 g/mol
• Exact Mass: 1092.55
• IUPAC Name: [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
• SMILES: COC1CC(OC2CCC3(C)C4CC(OC(=O)c5ccccc5)C5(C)C(O)(C(C)=O)CCC5(O)C4(O)CC4OC43C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1
• InChI: InChI=1S/C56H84O21/c1-27-43(58)48(67-11)44(59)50(71-27)76-47-30(4)70-42(23-36(47)66-10)75-46-29(3)69-41(22-35(46)65-9)74-45-28(2)68-40(21-34(45)64-8)72-33-17-18-51(6)37-24-38(73-49(60)32-15-13-12-14-16-32)52(7)53(61,31(5)57)19-20-56(52,63)54(37,62)26-39-55(51,25-33)77-39/h12-16,27-30,33-48,50,58-59,61-63H,17-26H2,1-11H3
• InChIKey: NOZMKFSCTJXXLK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 267.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.27
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The IUPAC name of [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate (CID 73094202) is [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate.

What is the SMILES notation for [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The canonical SMILES for [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate is COC1CC(OC2CCC3(C)C4CC(OC(=O)c5ccccc5)C5(C)C(O)(C(C)=O)CCC5(O)C4(O)CC4OC43C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1.

What is the InChIKey of [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

The InChIKey is NOZMKFSCTJXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84O21/c1-27-43(58)48(67-11)44(59)50(71-27)76-47-30(4)70-42(23-36(47)66-10)75-46-29(3)69-41(22-35(46)65-9)74-45-28(2)68-40(21-34(45)64-8)72-33-17-18-51(6)37-24-38(73-49(60)32-15-13-12-14-16-32)52(7)53(61,31(5)57)19-20-56(52,63)54(37,62)26-39-55(51,25-33)77-39/h12-16,27-30,33-48,50,58-59,61-63H,17-26H2,1-11H3.

What are the key properties of [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate?

[15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate has a molecular weight of 1093.27 g/mol, XLogP of 3.02, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [15-acetyl-5-[5-[5-[5-(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-11,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate is sourced from PubChem (CID 73094202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).