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

C32H44O9 — CID 59933215

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

[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59933215) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59933215
• Molecular Formula: C32H44O9
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.30
• IUPAC Name: [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4C[C@H](C)[C@@]3(C)C(O)C(OC)C(=C1C)C2(C)C
• InChI: InChI=1S/C32H44O9/c1-17-14-22-31(16-39-22,41-19(3)33)25-27(40-28(35)20-12-10-9-11-13-20)32(36)15-21(37-7)18(2)23(29(32,4)5)24(38-8)26(34)30(17,25)6/h9-13,17,21-22,24-27,34,36H,14-16H2,1-8H3/t17-,21?,22?,24?,25?,26?,27?,30+,31?,32?/m0/s1
• InChIKey: ZLTRQEQSIXNIHS-DYXNBUEISA-N
• XLogP: 3.46
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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 [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59933215) is [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4C[C@H](C)[C@@]3(C)C(O)C(OC)C(=C1C)C2(C)C.

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

The InChIKey is ZLTRQEQSIXNIHS-DYXNBUEISA-N. The full InChI is InChI=1S/C32H44O9/c1-17-14-22-31(16-39-22,41-19(3)33)25-27(40-28(35)20-12-10-9-11-13-20)32(36)15-21(37-7)18(2)23(29(32,4)5)24(38-8)26(34)30(17,25)6/h9-13,17,21-22,24-27,34,36H,14-16H2,1-8H3/t17-,21?,22?,24?,25?,26?,27?,30+,31?,32?/m0/s1.

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

[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 572.70 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59933215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).