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156767-69-0 | Ergost-5-en-7-one, 3-hydroxy-, (3β)-
CAS No: 156767-69-0 Catalog No: AG001OZC MDL No:MFCD20260738
Product Description
Catalog Number:
AG001OZC
Chemical Name:
Ergost-5-en-7-one, 3-hydroxy-, (3β)-
CAS Number:
156767-69-0
Molecular Formula:
C28H46O2
Molecular Weight:
414.6636
MDL Number:
MFCD20260738
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
InChI:
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-24,26,29H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,26-,27-,28+/m0/s1
InChI Key:
LTLKHSBYMNKWPF-WSDDEMAPSA-N
SMILES:
O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C
Properties
Complexity:
693
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
414.35g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
414.674g/mol
Monoisotopic Mass:
414.35g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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