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119190-36-2 | Androsta-3,5-diene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (17β)-
CAS No: 119190-36-2 Catalog No: AG000IBC MDL No:
Product Description
Catalog Number:
AG000IBC
Chemical Name:
Androsta-3,5-diene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (17β)-
CAS Number:
119190-36-2
Molecular Formula:
C27H41NO3
Molecular Weight:
427.6193
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
InChI:
InChI=1S/C27H41NO3/c1-16(2)28(17(3)4)24(29)23-10-9-21-20-8-7-19-15-18(25(30)31)11-13-26(19,5)22(20)12-14-27(21,23)6/h7,15-17,20-23H,8-14H2,1-6H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
InChI Key:
JDAULUKGZUDSNK-JRZBRKEGSA-N
SMILES:
CC(N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O)C(C)C)C
Properties
Complexity:
816
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
427.309g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
427.629g/mol
Monoisotopic Mass:
427.309g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| Self organizing molecular field analysis on a series of human 5alpha-reductase inhibitors: unsaturated 3-carboxysteroid. | European journal of medicinal chemistry 20091201 |
| On the putative physiological role of allopregnanolone on GABA(A) receptor function. | Neuropharmacology 20030101 |
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