Structure Database (LMSD)
Common Name
Ptilosteroid A
Systematic Name
5α-pregn-20-en-2β,3β,4β,15β,16β-pentol 2-sulfate
Synonyms
3D model of Ptilosteroid A
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)
QRMSSNGYWMVNBN-CNBQIQBMSA-N
InChi (Click to copy)
InChI=1S/C21H34O8S/c1-4-11-16(22)19(25)15-10-5-6-13-17(23)18(24)14(29-30(26,27)28)9-21(13,3)12(10)7-8-20(11,15)2/h4,10-19,22-25H,1,5-9H2,2-3H3,(H,26,27,28)/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C=C)[C@@H](O)[C@@H](O)[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@@H](O)[C@@H](O)[C@H]1OS(O)(=O)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ptilocaulis spiculifer
(#798311)
Demospongiae
(#6042)
Sulfated steroids: ptilosteroids A-C and ptilosaponosides A and B from the Solomon Islands marine sponge Ptilocaulis spiculifer.,
J Nat Prod, 2009
J Nat Prod, 2009
Pubmed ID:
19228002
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
408.61
Topological Polar Surface Area
144.52
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.59
Molar Refractivity
109.86
Admin
Created at
-
Updated at
9th Mar 2021