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13408-56-5

13408-56-5 | Ponasterone A

CAS No: 13408-56-5 Catalog No: AG003ACQ MDL No:MFCD00272144

Product Description

Catalog Number:
AG003ACQ
Chemical Name:
Ponasterone A
CAS Number:
13408-56-5
Molecular Formula:
C27H44O6
Molecular Weight:
464.6347
MDL Number:
MFCD00272144
IUPAC Name:
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
InChI:
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChI Key:
PJYYBCXMCWDUAZ-JJJZTNILSA-N
SMILES:
CC(CC[C@H]([C@@]([C@H]1CCC2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C
UNII:
84986BG3NG

Properties

Complexity:
823  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
464.314g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
464.643g/mol
Monoisotopic Mass:
464.314g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  

Literature

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