[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C30H38O9 — CID 118069122

About [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 118069122) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 118069122
• Molecular Formula: C30H38O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C30H38O9/c1-15-19(32)13-30(36)25(38-26(35)18-10-8-7-9-11-18)23-28(6,24(34)16(2)22(15)27(30,4)5)20(33)12-21-29(23,14-37-21)39-17(3)31/h7-11,16,19-21,23,25,32-33,36H,12-14H2,1-6H3/t16-,19?,20+,21-,23+,25+,28-,29+,30-/m1/s1
• InChIKey: YVFIKPHCGTXRNB-LPMKXJEXSA-N
• XLogP: 2.36
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 118069122) is [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](C)C3=C(C)C(O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

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

The InChIKey is YVFIKPHCGTXRNB-LPMKXJEXSA-N. The full InChI is InChI=1S/C30H38O9/c1-15-19(32)13-30(36)25(38-26(35)18-10-8-7-9-11-18)23-28(6,24(34)16(2)22(15)27(30,4)5)20(33)12-21-29(23,14-37-21)39-17(3)31/h7-11,16,19-21,23,25,32-33,36H,12-14H2,1-6H3/t16-,19?,20+,21-,23+,25+,28-,29+,30-/m1/s1.

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

[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 542.63 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 118069122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).