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

Classification

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

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