precursor

Showing entry for Sitostanol-beta

Identification

PhytoHub ID
PHUB000478
Name
Sitostanol-beta
Synonyms
  • Dihydrositosterol
  • Fucostanol
  • Stigmastanol
CAS Number
Not Available
Average Mass
416.734
Monoisotopic Mass
416.401816294
Chemical Formula
C29H52O
IUPAC Name
(2S,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol
InChI Key
LGJMUZUPVCAVPU-REUBFNFGSA-N
InChI Identifier
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CC[C@H](CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.14e-05 g/l
LogS (ALOGPS)
-7.56
LogP (ALOGPS)
7.23
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
20.23
Refractivity
128.91609999999997
Polarizability
54.73787696798252
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.3569562491413656
pKa (strongest acidic)
18.296396321121705
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Taxonomy

Family
Terpenoids
Class
Phytosterols
Sub-class
Not Available

Spectra

No spectra information available

Metabolism

No metabolism information available

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