Structure Database (LMSD)

Common Name
Kaladasterone
Systematic Name
2β,3β,5β,14α,20R,22R-hexahydroxy-cholest-7,9(11)-dien-6-one
Synonyms
LM ID
LMST01010569
Formula
C27H42O7
Exact Mass
Calculate m/z
478.293055
Sum Composition
ST 27:3;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ipomoea (#4119)
Magnoliopsida (#3398)
The structure of a new phytoecdysone kaladasterone: An application of13C magnetic resonance spectroscopy to structural problems,
Experientia, 1973

String Representations

InChiKey (Click to copy)
ZKUKSIKBNQQCOB-DPKIEXNISA-N
InChi (Click to copy)
InChI=1S/C27H42O7/c1-15(2)6-7-21(30)25(5,32)20-9-11-26(33)17-12-22(31)27(34)14-19(29)18(28)13-24(27,4)16(17)8-10-23(20,26)3/h8,12,15,18-21,28-30,32-34H,6-7,9-11,13-14H2,1-5H3/t18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
O[C@@H]1C[C@@]2([C@@](C3C([C@]4([C@](CC=3)([C@@](CC4)([H])[C@@]([C@@H](CCC(C)C)O)(C)O)C)O)=CC2=O)(C[C@@H]1O)C)O

Other Databases

PubChem CID
21723377

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 479.83
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 129.65

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Created at
22nd May 2023
Updated at
22nd May 2023