(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate

C26H38O11 — CID 162989855

About (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate

(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate (PubChem CID 162989855) has the molecular formula C26H38O11 and a molecular weight of 526.58 g/mol. Its IUPAC name is (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate.

Molecular Properties

• Compound Name: (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate
• PubChem CID: 162989855
• Molecular Formula: C26H38O11
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate
• SMILES: CC(=O)OC1CC2(O)C3OCC4(O)C(OC(C)=O)CC(O)C(C)(C(O)C(OC(C)=O)C(=C1C)C2(C)C)C34
• InChI: InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22-20-24(7,21(31)19(37-14(4)29)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20,32)10-34-22/h15-17,19-22,30-33H,8-10H2,1-7H3
• InChIKey: PQMYVTAUNFSNGE-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate?

The IUPAC name of (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate (CID 162989855) is (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate.

What is the SMILES notation for (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate?

The canonical SMILES for (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate is CC(=O)OC1CC2(O)C3OCC4(O)C(OC(C)=O)CC(O)C(C)(C(O)C(OC(C)=O)C(=C1C)C2(C)C)C34.

What is the InChIKey of (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate?

The InChIKey is PQMYVTAUNFSNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22-20-24(7,21(31)19(37-14(4)29)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20,32)10-34-22/h15-17,19-22,30-33H,8-10H2,1-7H3.

What are the key properties of (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate?

(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate has a molecular weight of 526.58 g/mol, XLogP of 0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate is sourced from PubChem (CID 162989855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).