Structure Database (LMSD)

Common Name
Ecalcidene
Systematic Name
(5Z,7E)-(1S,3R)-24-oxo-25-aza-26,27-propano-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020681
Formula
C29H45NO3
Exact Mass
Calculate m/z
455.339944
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
DXWZPQRKPXFQGC-QCUPEZPBSA-N
InChi (Click to copy)
InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24+,25+,26-,27-,29+/m0/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(CCC(N4CCCCC4)=O)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
137136
PubChem CID
9955662

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 487.63
Topological Polar Surface Area 60.77
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.70
Molar Refractivity 135.56

Admin

Created at
-
Updated at
-