Structure Database (LMSD)

Common Name
Isocyclokirilodiol
Systematic Name
22R,25-epoxy-9β,19-Cyclolanostane-3β,24S-diol
Synonyms
LM ID
LMST01100045
Formula
Exact Mass
Calculate m/z
458.375995
Sum Composition
Status
Active

Classification

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
Pubmed ID: 34881656

String Representations

InChiKey (Click to copy)
MCQQYOJCESNCDO-HDVFQIRZSA-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

Other Databases

PubChem CID

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