[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol

C46H60O6 — CID 101214046

About [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol

[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol (PubChem CID 101214046) has the molecular formula C46H60O6 and a molecular weight of 708.98 g/mol. Its IUPAC name is [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol.

Molecular Properties

• Compound Name: [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol
• PubChem CID: 101214046
• Molecular Formula: C46H60O6
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.44
• IUPAC Name: [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol
• SMILES: CCCCOc1c2cccc1Cc1cc(CO)cc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2
• InChI: InChI=1S/C46H60O6/c1-5-9-19-49-43-35-15-13-16-36(43)28-40-24-34(32-48)26-42(46(40)52-22-12-8-4)30-38-18-14-17-37(44(38)50-20-10-6-2)29-41-25-33(31-47)23-39(27-35)45(41)51-21-11-7-3/h13-18,23-26,47-48H,5-12,19-22,27-32H2,1-4H3
• InChIKey: DJSNRDRTKSQCGY-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol?

The IUPAC name of [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol (CID 101214046) is [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol.

What is the SMILES notation for [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol?

The canonical SMILES for [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol is CCCCOc1c2cccc1Cc1cc(CO)cc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.

What is the InChIKey of [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol?

The InChIKey is DJSNRDRTKSQCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O6/c1-5-9-19-49-43-35-15-13-16-36(43)28-40-24-34(32-48)26-42(46(40)52-22-12-8-4)30-38-18-14-17-37(44(38)50-20-10-6-2)29-41-25-33(31-47)23-39(27-35)45(41)51-21-11-7-3/h13-18,23-26,47-48H,5-12,19-22,27-32H2,1-4H3.

What are the key properties of [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol?

[25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol has a molecular weight of 708.98 g/mol, XLogP of 10.06, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [25,26,27,28-tetrabutoxy-17-(hydroxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methanol is sourced from PubChem (CID 101214046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).