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
Status
Active
Exact Mass
Calculate m/z
550.386955
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

PubChem CID

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

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