5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one

C46H62O7 — CID 74393143

About 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one

5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 74393143) has the molecular formula C46H62O7 and a molecular weight of 727.00 g/mol. Its IUPAC name is 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 74393143
• Molecular Formula: C46H62O7
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.45
• IUPAC Name: 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
• SMILES: CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CC(=O)C1(C)C
• InChI: InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3
• InChIKey: WCJRTUFWFLRDJF-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one (CID 74393143) is 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one is CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CC(=O)C1(C)C.

What is the InChIKey of 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one?

The InChIKey is WCJRTUFWFLRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3.

What are the key properties of 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one?

5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 727.00 g/mol, XLogP of 8.52, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,7,12,16,20,24-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 74393143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).