CID 118753431

Chembl3542280

Structural Information

Molecular Formula
C36H62O9
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC[C@H]5C(O5)(C)C)O)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H62O9/c1-31(2)22-10-15-34(6)23(33(22,5)13-11-24(31)44-30-29(41)28(40)27(39)21(18-37)43-30)17-20(38)26-19(9-14-35(26,34)7)36(8,42)16-12-25-32(3,4)45-25/h19-30,37-42H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
InChIKey
AXCOBOCWEVCUNT-JDOJIHOHSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxybutan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.4394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 239.3
[M+Na]+ 661.42862 242.0
[M-H]- 637.43212 241.5
[M+NH4]+ 656.47322 244.5
[M+K]+ 677.40256 243.7
[M+H-H2O]+ 621.43666 239.3
[M+HCOO]- 683.43760 226.3
[M+CH3COO]- 697.45325 263.5
[M+Na-2H]- 659.41407 255.8
[M]+ 638.43885 241.7
[M]- 638.43995 241.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.