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114818-27-8

114818-27-8 | Propanoic acid, 3-[[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-2-fluoro- (9CI)

CAS No: 114818-27-8 Catalog No: AG000FBB MDL No:

Product Description

Catalog Number:
AG000FBB
Chemical Name:
Propanoic acid, 3-[[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-2-fluoro- (9CI)
CAS Number:
114818-27-8
Molecular Formula:
C27H44FNO5
Molecular Weight:
481.6404
IUPAC Name:
3-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2-fluoropropanoic acid
InChI:
InChI=1S/C27H44FNO5/c1-15(4-7-23(32)29-14-21(28)25(33)34)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(30)12-16(26)13-22(24)31/h15-22,24,30-31H,4-14H2,1-3H3,(H,29,32)(H,33,34)/t15-,16+,17-,18-,19?,20?,21?,22-,24?,26+,27-/m1/s1
InChI Key:
BILAUYJFCBEEOJ-ZMGWGPHFSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(C(=O)O)F)C)C)O)C

Properties

Complexity:
778  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
481.32g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
481.649g/mol
Monoisotopic Mass:
481.32g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
4  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6  

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