precursor
Showing entry for 24-Methylcholestanol ferulate
Identification
- PhytoHub ID
- PHUB000519
- Name
- 24-Methylcholestanol ferulate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 578.878
- Monoisotopic Mass
- 578.433510348
- Chemical Formula
- C38H58O4
- IUPAC Name
- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- InChI Key
- NLHPCZDTMWKEFC-GZTJUZNOSA-N
- InChI Identifier
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+
- SMILES
COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.10e-06 g/l
- LogS (ALOGPS)
- -8.05
- LogP (ALOGPS)
- 7.77
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 10
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 172.3269
- Polarizability
- 72.05163641873214
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.888802912333213
- pKa (strongest acidic)
- 9.867764383831734
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available