[5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate

C72H116O25 — CID 73316558

About [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate

[5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate (PubChem CID 73316558) has the molecular formula C72H116O25 and a molecular weight of 1381.69 g/mol. Its IUPAC name is [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate
• PubChem CID: 73316558
• Molecular Formula: C72H116O25
• Molecular Weight: 1381.69 g/mol
• Exact Mass: 1380.78
• IUPAC Name: [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-31-37-49(73)90-59-44(7)86-69(57(81)62(59)92-51(75)40-39-47-33-28-26-29-34-47)94-61-46(9)88-72(66(93-67(83)41(4)12-3)65(61)97-68-56(80)54(78)52(76)42(5)84-68)95-60-45(8)87-70-58(82)63(60)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3
• InChIKey: GBPUSRJGDAIDBE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 339.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.69
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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 [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate?

The IUPAC name of [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate (CID 73316558) is [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate.

What is the SMILES notation for [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate?

The canonical SMILES for [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate?

The InChIKey is GBPUSRJGDAIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-31-37-49(73)90-59-44(7)86-69(57(81)62(59)92-51(75)40-39-47-33-28-26-29-34-47)94-61-46(9)88-72(66(93-67(83)41(4)12-3)65(61)97-68-56(80)54(78)52(76)42(5)84-68)95-60-45(8)87-70-58(82)63(60)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3.

What are the key properties of [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate?

[5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate has a molecular weight of 1381.69 g/mol, XLogP of 7.60, 27 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4-(3-phenylprop-2-enoyloxy)oxan-3-yl] dodecanoate is sourced from PubChem (CID 73316558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).