Structure Database (LMSD)
Common Name
Sarcomilasterol
Systematic Name
9-oxo-9,11-seco-5α-ergosta-7-en-3β,6α,11-triol
Synonyms
LM ID
LMST01031278
Formula
Exact Mass
Calculate m/z
448.35526
Sum Composition
Status
Active
3D model of Sarcomilasterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cladiella krempfi
(#1382565)
Anthozoa
(#6101)
Uncommon eunicellin-based diterpenoid and 9, 11-secosteroid from the Sanya soft coral Cladiella krempfi: Structure and stereochemistry,
Tetrahedron Letts, 2022
Tetrahedron Letts, 2022
String Representations
InChiKey (Click to copy)
AQDGFQVOOUYFIC-JIZBIFJASA-N
InChi (Click to copy)
InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-20,22-25,29-31H,7-15H2,1-6H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C(=O)C([C@]3([H])CC[C@@]([H])([C@@]3(C)CCO)[C@]([H])(C)CC[C@H](C)C(C)C)=C[C@H](O)[C@@]2([H])C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
485.76
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.00
Molar Refractivity
130.49
Admin
Created at
27th Apr 2022
Updated at
27th Apr 2022