Structure Database (LMSD)

Systematic Name
(25S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-26-O-(β-D-xylopyranosyl)-cholest-4,24(28)-diene-3β,6β,7α,8,15α,16β,26-heptaol
Synonyms
LM ID
LMST05050038
Status
Active
Exact Mass
Calculate m/z
772.424525
Formula


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)
TZTBUCYEFIZDFP-ZCYBFFMDSA-N
InChi (Click to copy)
InChI=1S/C39H64O15/c1-17(19(3)14-51-35-31(47)27(43)22(40)15-52-35)7-8-18(2)25-29(45)30(46)33-38(25,5)12-10-24-37(4)11-9-20(13-21(37)26(42)34(48)39(24,33)49)54-36-32(50-6)28(44)23(41)16-53-36/h13,18-20,22-36,40-49H,1,7-12,14-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)[C@@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)[C@H](O)[C@@H](O)C2=C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC)C1

References

Reference
Two new polyhydroxylated steroidal glycosides from the starfish Culcita novaeguineae
Nat Prod Res. 2020
DOI: 10.1080/14786419.2020.1845676
PMID: 33336584

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Culcita novaeguineae (#31170)
Asteroidea (#7588)
Two new polyhydroxylated steroidal glycosides from the starfish Culcita novaeguineae,
J Nat Prod, 2020
Pubmed ID: 33336584

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 735.67
Topological Polar Surface Area 252.59
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.97
Molar Refractivity 198.69

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Created at
21st Dec 2020
Updated at
21st Dec 2020