[6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate

C69H112O21 — CID 85132021

About [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate

[6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate (PubChem CID 85132021) has the molecular formula C69H112O21 and a molecular weight of 1277.63 g/mol. Its IUPAC name is [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate.

Molecular Properties

• Compound Name: [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate
• PubChem CID: 85132021
• Molecular Formula: C69H112O21
• Molecular Weight: 1277.63 g/mol
• Exact Mass: 1276.77
• IUPAC Name: [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate
• SMILES: CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)C=Cc2ccccc2)C1O
• InChI: InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3
• InChIKey: GILTWNXLGZGVNZ-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 280.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.63
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate?

The IUPAC name of [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate (CID 85132021) is [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate.

What is the SMILES notation for [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate?

The canonical SMILES for [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate is CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)C=Cc2ccccc2)C1O.

What is the InChIKey of [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate?

The InChIKey is GILTWNXLGZGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3.

What are the key properties of [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate?

[6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate has a molecular weight of 1277.63 g/mol, XLogP of 10.06, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-(3-phenylprop-2-enoyloxy)oxan-3-yl] decanoate is sourced from PubChem (CID 85132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).