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10085-59-3 | Pyrrolidinium, 1-[(3β,5α,17β)-3-hydroxyandrostan-17-yl]-1-methyl-, iodide (9CI)
CAS No: 10085-59-3 Catalog No: AG00030U MDL No:
Product Description
Catalog Number:
AG00030U
Chemical Name:
Pyrrolidinium, 1-[(3β,5α,17β)-3-hydroxyandrostan-17-yl]-1-methyl-, iodide (9CI)
CAS Number:
10085-59-3
Molecular Formula:
C24H42INO
Molecular Weight:
487.5008
IUPAC Name:
(3S,5S,10S,13S,17S)-10,13-dimethyl-17-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;iodide
InChI:
InChI=1S/C24H42NO.HI/c1-23-12-10-18(26)16-17(23)6-7-19-20-8-9-22(25(3)14-4-5-15-25)24(20,2)13-11-21(19)23;/h17-22,26H,4-16H2,1-3H3;1H/q+1;/p-1/t17-,18-,19?,20?,21?,22-,23-,24-;/m0./s1
InChI Key:
ZYKRWXMEJLINKZ-YGFOHXMGSA-M
SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[N+]1(C)CCCC1)C)C.[I-]
Properties
Complexity:
554
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
487.231g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
487.51g/mol
Monoisotopic Mass:
487.231g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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