Structure Database (LMSD)
Systematic Name
3β,6α-dihydroxy-5α-pregn-9(11)-en-20-one
Synonyms
LM ID
LMST02030208
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Curated
3D model of
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
Haliclona rubens
(#232263)
Demospongiae
(#6042)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
KFNFTGFTYYZZRD-VYXAABIESA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)C1=CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.06
Molar Refractivity
94.29
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Updated at
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