[(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C39H55NO12 — CID 158186530

About [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158186530) has the molecular formula C39H55NO12 and a molecular weight of 729.86 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158186530
• Molecular Formula: C39H55NO12
• Molecular Weight: 729.86 g/mol
• Exact Mass: 729.37
• IUPAC Name: [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CNC(C)(C)C(C)(C)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(O)C(O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C39H55NO12/c1-20-24(50-33(46)35(6,7)36(8,9)40-11)18-39(47)31(51-32(45)23-15-13-12-14-16-23)29-37(10,30(44)28(43)27(20)34(39,4)5)25(49-21(2)41)17-26-38(29,19-48-26)52-22(3)42/h12-16,24-26,28-31,40,43-44,47H,17-19H2,1-11H3/t24-,25-,26+,28?,29?,30?,31?,37+,38-,39+/m0/s1
• InChIKey: UNUDGMUSPCGOCE-HLRSLAIQSA-N
• XLogP: 3.02
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.86
LogP ≤ 5	3.02
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 [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158186530) is [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CNC(C)(C)C(C)(C)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(O)C(O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is UNUDGMUSPCGOCE-HLRSLAIQSA-N. The full InChI is InChI=1S/C39H55NO12/c1-20-24(50-33(46)35(6,7)36(8,9)40-11)18-39(47)31(51-32(45)23-15-13-12-14-16-23)29-37(10,30(44)28(43)27(20)34(39,4)5)25(49-21(2)41)17-26-38(29,19-48-26)52-22(3)42/h12-16,24-26,28-31,40,43-44,47H,17-19H2,1-11H3/t24-,25-,26+,28?,29?,30?,31?,37+,38-,39+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 729.86 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10R,15S)-4,9-diacetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[2,2,3-trimethyl-3-(methylamino)butanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158186530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).