[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate

C32H58O7 — CID 162904726

About [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate

[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate (PubChem CID 162904726) has the molecular formula C32H58O7 and a molecular weight of 554.81 g/mol. Its IUPAC name is [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
• PubChem CID: 162904726
• Molecular Formula: C32H58O7
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.42
• IUPAC Name: [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
• SMILES: CC(=O)O[C@H](CC[C@@](C)(O)[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@](C)(O)CC[C@H](O)C(C)(C)O
• InChI: InChI=1S/C32H58O7/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-28(35)31(8,37)22-20-29(39-26(5)33)32(9,38)21-19-27(34)30(6,7)36/h13,15,17,27-29,34-38H,10-12,14,16,18-22H2,1-9H3/b24-15+,25-17+/t27-,28-,29+,31+,32-/m0/s1
• InChIKey: KDISVRQLNWRFRQ-LEKQNCSXSA-N
• XLogP: 5.67
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate?

The IUPAC name of [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate (CID 162904726) is [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate.

What is the SMILES notation for [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate?

The canonical SMILES for [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate is CC(=O)O[C@H](CC[C@@](C)(O)[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@](C)(O)CC[C@H](O)C(C)(C)O.

What is the InChIKey of [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate?

The InChIKey is KDISVRQLNWRFRQ-LEKQNCSXSA-N. The full InChI is InChI=1S/C32H58O7/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-28(35)31(8,37)22-20-29(39-26(5)33)32(9,38)21-19-27(34)30(6,7)36/h13,15,17,27-29,34-38H,10-12,14,16,18-22H2,1-9H3/b24-15+,25-17+/t27-,28-,29+,31+,32-/m0/s1.

What are the key properties of [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate?

[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate has a molecular weight of 554.81 g/mol, XLogP of 5.67, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate is sourced from PubChem (CID 162904726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).