[(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate

C32H56O7 — CID 101206530

About [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate

[(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate (PubChem CID 101206530) has the molecular formula C32H56O7 and a molecular weight of 552.79 g/mol. Its IUPAC name is [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate.

Molecular Properties

• Compound Name: [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate
• PubChem CID: 101206530
• Molecular Formula: C32H56O7
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.40
• IUPAC Name: [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate
• SMILES: CC(=O)OC/C(C)=C/CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CC/C=C(\C)CO
• InChI: InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3/b24-12+,25-13+,26-14+,27-15+/t29-,30-,31-,32-/m0/s1
• InChIKey: FBTWHMZRGOCBMO-SYSGTNNFSA-N
• XLogP: 5.45
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate?

The IUPAC name of [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate (CID 101206530) is [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate.

What is the SMILES notation for [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate?

The canonical SMILES for [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate is CC(=O)OC/C(C)=C/CC[C@](C)(O)[C@@H](O)CC/C(C)=C/CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CC/C=C(\C)CO.

What is the InChIKey of [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate?

The InChIKey is FBTWHMZRGOCBMO-SYSGTNNFSA-N. The full InChI is InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3/b24-12+,25-13+,26-14+,27-15+/t29-,30-,31-,32-/m0/s1.

What are the key properties of [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate?

[(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate has a molecular weight of 552.79 g/mol, XLogP of 5.45, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl] acetate is sourced from PubChem (CID 101206530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).