(Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol

C50H72O2 — CID 162898853

About (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol

(Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol (PubChem CID 162898853) has the molecular formula C50H72O2 and a molecular weight of 705.12 g/mol. Its IUPAC name is (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
• PubChem CID: 162898853
• Molecular Formula: C50H72O2
• Molecular Weight: 705.12 g/mol
• Exact Mass: 704.55
• IUPAC Name: (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
• SMILES: CC1=CC[C@@H](C/C=C(/C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C
• InChI: InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23-,42-24+/t45-,46-,47-,48-/m1/s1
• InChIKey: FMUTWECJHLYSSS-BXTAPKRWSA-N
• XLogP: 13.43
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.12
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?

The IUPAC name of (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol (CID 162898853) is (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol.

What is the SMILES notation for (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?

The canonical SMILES for (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol is CC1=CC[C@@H](C/C=C(/C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C.

What is the InChIKey of (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?

The InChIKey is FMUTWECJHLYSSS-BXTAPKRWSA-N. The full InChI is InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23-,42-24+/t45-,46-,47-,48-/m1/s1.

What are the key properties of (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol?

(Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol has a molecular weight of 705.12 g/mol, XLogP of 13.43, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5S)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 162898853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).