Structure Database (LMSD)
Common Name
3beta-Hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al
Systematic Name
3β-hydroxy-5α,6α-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al
Synonyms
LM ID
LMST01010120
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Active
3D model of 3beta-Hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al
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)
HWTUUAJZGNFIHU-AUZHTAODSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C(=O)C([C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC([H])=O)=C[C@@H]3O[C@]23C[C@H]1O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Spongia matamata
(#1336824)
Demospongiae
(#6042)
Two new sesterterpenoids and a new 9,11-secosterol from Spongia matamata.,
J Nat Prod, 1997
J Nat Prod, 1997
Pubmed ID:
9051917
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
66.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.13
Molar Refractivity
123.05
Admin
Created at
-
Updated at
25th Mar 2021