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131267-92-0 | Estra-1,3,5(10)-triene-3-sulfonic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, potassium salt, (17β)- (9CI)
CAS No: 131267-92-0 Catalog No: AG000VTP MDL No:
Product Description
Catalog Number:
AG000VTP
Chemical Name:
Estra-1,3,5(10)-triene-3-sulfonic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, potassium salt, (17β)- (9CI)
CAS Number:
131267-92-0
Molecular Formula:
C25H36KNO4S
Molecular Weight:
485.7209
IUPAC Name:
(8S,9S,13S,14S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonic acid
InChI:
InChI=1S/C25H37NO4S/c1-15(2)26(16(3)4)24(27)23-11-10-22-21-8-6-17-14-18(31(28,29)30)7-9-19(17)20(21)12-13-25(22,23)5/h7,9,14-16,20-23H,6,8,10-13H2,1-5H3,(H,28,29,30)/t20-,21-,22+,23?,25+/m1/s1
InChI Key:
IOJKCTGEFIVVJY-ZZDGKJOTSA-N
SMILES:
CC(N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)S(=O)(=O)[O-])C(C)C)C.[K+]
Properties
Complexity:
780
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
447.244g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
447.634g/mol
Monoisotopic Mass:
447.244g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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