(26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate

C49H48O5 — CID 10818607

About (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate

(26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate (PubChem CID 10818607) has the molecular formula C49H48O5 and a molecular weight of 716.92 g/mol. Its IUPAC name is (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate.

Molecular Properties

• Compound Name: (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate
• PubChem CID: 10818607
• Molecular Formula: C49H48O5
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.35
• IUPAC Name: (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate
• SMILES: CCCCOc1c2cccc1Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C49H48O5/c1-3-5-29-52-46-39-22-13-23-40(46)32-43-26-15-27-44(48(43)54-49(50)36-18-10-7-11-19-36)33-42-25-14-24-41(47(42)53-34-35-16-8-6-9-17-35)31-38-21-12-20-37(30-39)45(38)51-28-4-2/h6-27H,3-5,28-34H2,1-2H3
• InChIKey: WUJXZHPCFYRLCY-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate?

The IUPAC name of (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate (CID 10818607) is (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate.

What is the SMILES notation for (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate?

The canonical SMILES for (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate is CCCCOc1c2cccc1Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCCC)C2.

What is the InChIKey of (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate?

The InChIKey is WUJXZHPCFYRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48O5/c1-3-5-29-52-46-39-22-13-23-40(46)32-43-26-15-27-44(48(43)54-49(50)36-18-10-7-11-19-36)33-42-25-14-24-41(47(42)53-34-35-16-8-6-9-17-35)31-38-21-12-20-37(30-39)45(38)51-28-4-2/h6-27H,3-5,28-34H2,1-2H3.

What are the key properties of (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate?

(26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate has a molecular weight of 716.92 g/mol, XLogP of 11.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate is sourced from PubChem (CID 10818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).