[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C36H47NO12 — CID 158305559

About [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158305559) has the molecular formula C36H47NO12 and a molecular weight of 685.77 g/mol. Its IUPAC name is [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158305559
• Molecular Formula: C36H47NO12
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.31
• IUPAC Name: [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)NC(C=C(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C36H47NO12/c1-17(2)13-21(37-19(4)38)26(40)32(44)48-22-15-36(46)30(49-31(43)20-11-9-8-10-12-20)28-34(7,23(39)14-24-35(28,45)16-47-24)29(42)27(41)25(18(22)3)33(36,5)6/h8-13,21-24,26-28,30,39-41,45-46H,14-16H2,1-7H3,(H,37,38)/t21?,22?,23?,24?,26?,27?,28?,30?,34-,35+,36?/m1/s1
• InChIKey: NAQFLERPRQZVTD-RBQYLHPOSA-N
• XLogP: 0.89
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158305559) is [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)NC(C=C(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is NAQFLERPRQZVTD-RBQYLHPOSA-N. The full InChI is InChI=1S/C36H47NO12/c1-17(2)13-21(37-19(4)38)26(40)32(44)48-22-15-36(46)30(49-31(43)20-11-9-8-10-12-20)28-34(7,23(39)14-24-35(28,45)16-47-24)29(42)27(41)25(18(22)3)33(36,5)6/h8-13,21-24,26-28,30,39-41,45-46H,14-16H2,1-7H3,(H,37,38)/t21?,22?,23?,24?,26?,27?,28?,30?,34-,35+,36?/m1/s1.

What are the key properties of [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 685.77 g/mol, XLogP of 0.89, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-15-(3-acetamido-2-hydroxy-5-methylhex-4-enoyl)oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158305559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).