Structure Database (LMSD)
Common Name
Cyclokirilodiol
Systematic Name
22R,25-epoxy-9β,19-Cyclolanostane-3β,24R-diol
Synonyms
LM ID
LMST01100046
Formula
Exact Mass
Calculate m/z
458.375995
Sum Composition
Status
Active
3D model of Cyclokirilodiol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MCQQYOJCESNCDO-BWYHHQQSSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-18(20-16-24(32)26(4,5)33-20)19-10-12-28(7)22-9-8-21-25(2,3)23(31)11-13-29(21)17-30(22,29)15-14-27(19,28)6/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,24+,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C(C)(C)[C@]2([H])CC[C@@]3([H])[C@]4(C)CC[C@]([H])([C@H](C)[C@@H]5OC(C)(C)[C@H](O)C5)[C@@]4(C)CC[C@@]43C[C@]124
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Trichilia casaretti
(#1640456)
Magnoliopsida
(#3398)
New hydroperoxycycloartane-complete chemical shifts assignment of 13 C and 1 H-and cytotoxicity evaluation of cycloartanes isolated from Trichilia casaretti,
Nat Prod Res, 2021
Nat Prod Res, 2021
Pubmed ID:
34881656
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
6
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
479.77
Topological Polar Surface Area
51.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.50
Molar Refractivity
133.68
Admin
Created at
12th Dec 2021
Updated at
12th Dec 2021