Structure Database (LMSD)

Systematic Name
Gorgostane-1α,3β,5α,6β,11α,12β-hexol 12-acetate
Synonyms
  • Gorgostane-12beta-acetoxy-1alpha,3beta,5alpha,6beta,11alpha-pentol
LM ID
LMST01060030
Formula
C32H54O7
Exact Mass
Calculate m/z
550.386956
Sum Composition
ST 32:2;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
The structure and absolute configuration of the marine sterol gorgosterol.,
J Am Chem Soc, 1970
Pubmed ID: 5432671

String Representations

InChiKey (Click to copy)
YVIIYLNDSBRNFS-ZXYBZZKYSA-N
InChi (Click to copy)
InChI=1S/C32H54O7/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25(36)32(38)13-19(34)11-24(35)31(32,8)26(20)27(37)28(30(21,22)7)39-18(5)33/h15-17,19-28,34-38H,9-14H2,1-8H3/t16-,17+,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](OC(=O)C)[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
11028032

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 559.25
Topological Polar Surface Area 127.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.25
Molar Refractivity 150.24

Admin

Created at
1st Feb 2021
Updated at
1st Feb 2021