(1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C37H48O4 — CID 162846583

About (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162846583) has the molecular formula C37H48O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162846583
• Molecular Formula: C37H48O4
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.36
• IUPAC Name: (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC[C@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@H]2C1
• InChI: InChI=1S/C37H48O4/c1-5-6-10-26-11-9-13-28-18-20-32(31-14-8-7-12-27(31)16-15-25(2)3)33-24-36(40)37(41-4)22-29(33)17-19-30(38)23-35(39)34(28)21-26/h7-8,12,14,22,24-26,28,32,34,40H,5-6,9-11,13,15-17,19,21,23H2,1-4H3/t26-,28+,32-,34-/m0/s1
• InChIKey: OPJFSMPYNXJUND-XIIGQTTJSA-N
• XLogP: 8.21
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162846583) is (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC[C@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3CCC(C)C)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@H]2C1.

What is the InChIKey of (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is OPJFSMPYNXJUND-XIIGQTTJSA-N. The full InChI is InChI=1S/C37H48O4/c1-5-6-10-26-11-9-13-28-18-20-32(31-14-8-7-12-27(31)16-15-25(2)3)33-24-36(40)37(41-4)22-29(33)17-19-30(38)23-35(39)34(28)21-26/h7-8,12,14,22,24-26,28,32,34,40H,5-6,9-11,13,15-17,19,21,23H2,1-4H3/t26-,28+,32-,34-/m0/s1.

What are the key properties of (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 556.79 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,16S,18S)-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162846583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).