CID 3011647

Chembl447061

Structural Information

Molecular Formula
C66H76N2O11
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)OC(=O)CNC(=O)OCC8C9=CC=CC=C9C1=CC=CC=C81)C)O)OC(=O)C)C
InChI
InChI=1S/C66H76N2O11/c1-37(2)38(3)26-27-39(4)52-29-30-53-49-28-31-55-64(6,7)60(79-57(71)34-68-63(74)76-36-51-47-24-16-12-20-43(47)44-21-13-17-25-48(44)51)54(32-65(55,8)58(49)59(72)61(66(52,53)9)77-40(5)69)78-56(70)33-67-62(73)75-35-50-45-22-14-10-18-41(45)42-19-11-15-23-46(42)50/h10-25,30,37,39,50-52,54-55,59-61,72H,3,26-29,31-36H2,1-2,4-9H3,(H,67,73)(H,68,74)/t39-,52-,54-,55+,59-,60+,61+,65+,66-/m1/s1
InChIKey
VNTVZZZFGACMBJ-FFBNIYLOSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1072.5449 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5522 336.8
[M+Na]+ 1095.5341 345.1
[M-H]- 1071.5376 345.0
[M+NH4]+ 1090.5787 342.6
[M+K]+ 1111.5081 339.6
[M+H-H2O]+ 1055.5422 318.8
[M+HCOO]- 1117.5431 342.0
[M+CH3COO]- 1131.5588 343.2
[M+Na-2H]- 1093.5196 352.8
[M]+ 1072.5444 373.1
[M]- 1072.5454 373.1
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.