[(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate

C40H54O7S — CID 162992047

About [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate

[(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate (PubChem CID 162992047) has the molecular formula C40H54O7S and a molecular weight of 678.93 g/mol. Its IUPAC name is [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate
• PubChem CID: 162992047
• Molecular Formula: C40H54O7S
• Molecular Weight: 678.93 g/mol
• Exact Mass: 678.36
• IUPAC Name: [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate
• SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C(=O)[C@@H](OS(=O)(=O)O)CC2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14-,23-21+,24-22+,27-15-,28-16-,29-19-,30-20-/t35-,36+,38+/m1/s1
• InChIKey: BHOZZNYCHNQZFX-AIKLMQCPSA-N
• XLogP: 8.52
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate?

The IUPAC name of [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate (CID 162992047) is [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate.

What is the SMILES notation for [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate?

The canonical SMILES for [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate is CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C(=O)[C@@H](OS(=O)(=O)O)CC2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1.

What is the InChIKey of [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate?

The InChIKey is BHOZZNYCHNQZFX-AIKLMQCPSA-N. The full InChI is InChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14-,23-21+,24-22+,27-15-,28-16-,29-19-,30-20-/t35-,36+,38+/m1/s1.

What are the key properties of [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate?

[(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate has a molecular weight of 678.93 g/mol, XLogP of 8.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-4-[(1E,3Z,5Z,7Z,9E,11Z,13E,15Z,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate is sourced from PubChem (CID 162992047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).