Home Other Building Blocks Dodecanoic acid ingenol ester

Dodecanoic acid ingenol ester

CAS No.:
54706-70-6
Catalog Number:
AG00DB8G
Molecular Formula:
C32H50O7
Molecular Weight:
546.7352
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$348
- +
Product Description
Catalog Number:
AG00DB8G
Chemical Name:
Dodecanoic acid ingenol ester
CAS Number:
54706-70-6
Molecular Formula:
C32H50O7
Molecular Weight:
546.7352
MDL Number:
MFCD30478893
IUPAC Name:
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
InChI:
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
InChI Key:
FEZDDYPHEHMXLF-YFQQJSGYSA-N
SMILES:
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C(=O)[C@H]([C@@H]1C2(C)C)C=C([C@H]([C@]4(O)[C@H](C(=C3)C)O)O)CO
Properties
Complexity:
1010  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
546.356g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
546.745g/mol
Monoisotopic Mass:
546.356g/mol
Rotatable Bond Count:
13  
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  
Properties