[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

C22H34O9 — CID 59040348

About [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate

[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (PubChem CID 59040348) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
• PubChem CID: 59040348
• Molecular Formula: C22H34O9
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.22
• IUPAC Name: [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
• SMILES: CC(=O)OC1C2[C@](C)([C@H](O)[C@H](O)C3=C(C)[C@@H](O)C[C@]1(O)C3(C)C)[C@@H](O)C[C@H]1OC[C@@]21O
• InChI: InChI=1S/C22H34O9/c1-9-11(24)7-22(29)18(31-10(2)23)16-20(5,12(25)6-13-21(16,28)8-30-13)17(27)15(26)14(9)19(22,3)4/h11-13,15-18,24-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16?,17+,18?,20+,21-,22+/m0/s1
• InChIKey: WCVAKKOSXYQUPF-QSWCYIPOSA-N
• XLogP: -0.99
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
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,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate?

The IUPAC name of [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (CID 59040348) is [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

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

The canonical SMILES for [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is CC(=O)OC1C2[C@](C)([C@H](O)[C@H](O)C3=C(C)[C@@H](O)C[C@]1(O)C3(C)C)[C@@H](O)C[C@H]1OC[C@@]21O.

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

The InChIKey is WCVAKKOSXYQUPF-QSWCYIPOSA-N. The full InChI is InChI=1S/C22H34O9/c1-9-11(24)7-22(29)18(31-10(2)23)16-20(5,12(25)6-13-21(16,28)8-30-13)17(27)15(26)14(9)19(22,3)4/h11-13,15-18,24-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16?,17+,18?,20+,21-,22+/m0/s1.

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

[(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate has a molecular weight of 442.51 g/mol, XLogP of -0.99, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,11S,12R,15S)-1,4,9,11,12,15-hexahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 59040348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).