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1258005-82-1 | 3-Piperidinol, 5-methyl-2-[(1S)-1-[(3S,6aR,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-, (2S,3R,5S)-
CAS No: 1258005-82-1 Catalog No: AG000ORC MDL No:
Product Description
Catalog Number:
AG000ORC
Chemical Name:
3-Piperidinol, 5-methyl-2-[(1S)-1-[(3S,6aR,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-, (2S,3R,5S)-
CAS Number:
1258005-82-1
Molecular Formula:
C27H39NO2
Molecular Weight:
409.6041
IUPAC Name:
(2S,5S)-2-[(1S)-1-[(6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol;hydrochloride
InChI:
InChI=1S/C27H39NO2.ClH/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2;/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3;1H/t15-,17-,19?,22-,24-,25?,26-,27-;/m0./s1
InChI Key:
LXICYACAINWSSL-GXMRFAHPSA-N
SMILES:
C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)CC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
445.275g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
446.072g/mol
Monoisotopic Mass:
445.275g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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