Structure Database (LMSD)
Common Name
29-norcyasterone
Systematic Name
(22R,24S,25S,28R)-2β,3β,14,20,22-pentahydroxy-26,28-epoxy-5β-ergost-7-ene-6,26-dione
Synonyms
LM ID
LMST01031350
Formula
Exact Mass
Calculate m/z
506.287971
Sum Composition
Status
Curated
3D model of 29-norcyasterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ajuga reptans
(#38596)
Magnoliopsida
(#3398)
29-NORSENGOSTERONE AND 29-NORCYASTERONE, NEW C-28 PHYTOECDYSTEROIDS FROM AJUGA REPTANS (LABIATAE),
Chem Letts, 2006
Chem Letts, 2006
DOI:
10.1246/cl.1982.1313
String Representations
InChiKey (Click to copy)
KIUYPOUMVLICAJ-KNKPZWPBSA-N
InChi (Click to copy)
InChI=1S/C28H42O8/c1-14-15(13-36-24(14)33)9-23(32)27(4,34)22-6-8-28(35)17-10-19(29)18-11-20(30)21(31)12-25(18,2)16(17)5-7-26(22,28)3/h10,14-16,18,20-23,30-32,34-35H,5-9,11-13H2,1-4H3/t14-,15+,16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H](O)C[C@]2([H])COC(=O)[C@H]2C)CC[C@]13O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
493.56
Topological Polar Surface Area
146.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.22
Molar Refractivity
132.35
Admin
Created at
9th Jan 2024
Updated at
9th Jan 2024