[5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

C72H116O25 — CID 74399726

About [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

[5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate (PubChem CID 74399726) has the molecular formula C72H116O25 and a molecular weight of 1381.69 g/mol. Its IUPAC name is [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
• PubChem CID: 74399726
• Molecular Formula: C72H116O25
• Molecular Weight: 1381.69 g/mol
• Exact Mass: 1380.78
• IUPAC Name: [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(95-69-58(82)62(60(45(8)86-69)93-67(83)41(4)12-3)90-51(75)40-39-47-33-28-26-29-34-47)46(9)88-72(66)94-59-44(7)87-71-64(57(59)81)91-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-71)55(79)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3
• InChIKey: NTDNYKYJKADPCY-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-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

The IUPAC name of [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate (CID 74399726) is [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate.

What is the SMILES notation for [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

The canonical SMILES for [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(OC(=O)C=Cc3ccccc3)C2O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of [5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate?

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

[5-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-[3-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 74399726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).