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85027-24-3 | (8R,9S,10R,13S,14S,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS No: 85027-24-3 Catalog No: AG0050OK MDL No:
Product Description
Catalog Number:
AG0050OK
Chemical Name:
(8R,9S,10R,13S,14S,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CAS Number:
85027-24-3
Molecular Formula:
C22H32O2
Molecular Weight:
328.4883
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13?,17-,18+,19+,20-,21+,22+/m1/s1
InChI Key:
JYYRDDFNMDZIIP-IDDWWOGSSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@H]1[C@@H]2CC[C@]2([C@H]1CC([C@@H]2C(=O)C)C)C)C
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
328.24g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.496g/mol
Monoisotopic Mass:
328.24g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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