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131204-64-3 | Cholan-24-oic acid, 3-hydroxy-7-(hydroxyimino)-, (3α,5β)- (9CI)
CAS No: 131204-64-3 Catalog No: AG000VQ4 MDL No:
Product Description
Catalog Number:
AG000VQ4
Chemical Name:
Cholan-24-oic acid, 3-hydroxy-7-(hydroxyimino)-, (3α,5β)- (9CI)
CAS Number:
131204-64-3
Molecular Formula:
C24H39NO4
Molecular Weight:
405.5708
IUPAC Name:
(4R)-4-[(7Z,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C24H39NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-29/h14-19,22,26,29H,4-13H2,1-3H3,(H,27,28)/b25-20-/t14-,15?,16?,17-,18+,19+,22+,23+,24-/m1/s1
InChI Key:
BTJWQMQHCORTED-MBKKHDIZSA-N
SMILES:
ON=C1C[C@@H]2C[C@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCC(=O)O)C)C
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
1
Exact Mass:
405.288g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
405.579g/mol
Monoisotopic Mass:
405.288g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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