[18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C39H54N2O12 — CID 25066030

About [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 25066030) has the molecular formula C39H54N2O12 and a molecular weight of 742.86 g/mol. Its IUPAC name is [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 25066030
• Molecular Formula: C39H54N2O12
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.37
• IUPAC Name: [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: CNCC1OC2C3=C(C)C(OC(=O)C(C)C(C)NC(C)=O)CC(O)(C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C2O1)C3(C)C
• InChI: InChI=1S/C39H54N2O12/c1-19(21(3)41-22(4)42)34(45)49-25-16-39(47)33(52-35(46)24-13-11-10-12-14-24)31-37(8,26(44)15-27-38(31,18-48-27)53-23(5)43)32-30(50-28(51-32)17-40-9)29(20(25)2)36(39,6)7/h10-14,19,21,25-28,30-33,40,44,47H,15-18H2,1-9H3,(H,41,42)
• InChIKey: OIWRAVNNDSBAJV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 188.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 25066030) is [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CNCC1OC2C3=C(C)C(OC(=O)C(C)C(C)NC(C)=O)CC(O)(C(OC(=O)c4ccccc4)C4C5(OC(C)=O)COC5CC(O)C4(C)C2O1)C3(C)C.

What is the InChIKey of [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is OIWRAVNNDSBAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O12/c1-19(21(3)41-22(4)42)34(45)49-25-16-39(47)33(52-35(46)24-13-11-10-12-14-24)31-37(8,26(44)15-27-38(31,18-48-27)53-23(5)43)32-30(50-28(51-32)17-40-9)29(20(25)2)36(39,6)7/h10-14,19,21,25-28,30-33,40,44,47H,15-18H2,1-9H3,(H,41,42).

What are the key properties of [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 742.86 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(3-acetamido-2-methylbutanoyl)oxy-13-acetyloxy-8,16-dihydroxy-7,19,20,20-tetramethyl-4-(methylaminomethyl)-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 25066030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).