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19882-46-3 | 1-Chrysenol, 1,2,3,4,4a,5,6,11,12,12a-decahydro-8-methoxy-12a-methyl-, (1S,4aS,12aS)-
CAS No: 19882-46-3 Catalog No: AG002BQK MDL No:
Product Description
Catalog Number:
AG002BQK
Chemical Name:
1-Chrysenol, 1,2,3,4,4a,5,6,11,12,12a-decahydro-8-methoxy-12a-methyl-, (1S,4aS,12aS)-
CAS Number:
19882-46-3
Molecular Formula:
C20H26O2
Molecular Weight:
298.4192
IUPAC Name:
(1S,4aS,12aS)-8-methoxy-12a-methyl-2,3,4,4a,5,6,11,12-octahydro-1H-chrysen-1-ol
InChI:
InChI=1S/C20H26O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18-19,21H,3-6,8,10-11H2,1-2H3/t18-,19-,20-/m0/s1
InChI Key:
NVNOGUBWHDSNGO-UFYCRDLUSA-N
SMILES:
COc1ccc2c(c1)CCC1=C2CC[C@]2([C@H]1CCC[C@@H]2O)C
UNII:
N449506EYR
NSC Number:
78045
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
298.193g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.426g/mol
Monoisotopic Mass:
298.193g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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