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15455-82-0

15455-82-0 | (3S,8S,9S,10R,13R,14S,17R);-10,13-Dimethyl-17-((R);-6-methylheptan-2-yl);-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl octyl carbonate

CAS No: 15455-82-0 Catalog No: AG003OV4 MDL No:MFCD00059873

Product Description

Catalog Number:
AG003OV4
Chemical Name:
(3S,8S,9S,10R,13R,14S,17R);-10,13-Dimethyl-17-((R);-6-methylheptan-2-yl);-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl octyl carbonate
CAS Number:
15455-82-0
Molecular Formula:
C36H62O3
Molecular Weight:
542.8757
MDL Number:
MFCD00059873
IUPAC Name:
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate
InChI:
InChI=1S/C36H62O3/c1-7-8-9-10-11-12-24-38-34(37)39-29-20-22-35(5)28(25-29)16-17-30-32-19-18-31(27(4)15-13-14-26(2)3)36(32,6)23-21-33(30)35/h16,26-27,29-33H,7-15,17-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChI Key:
AUDCURYXLLEBIY-MKQVXYPISA-N
SMILES:
CCCCCCCCOC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C

Properties

Complexity:
816  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
542.47g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
542.889g/mol
Monoisotopic Mass:
542.47g/mol
Rotatable Bond Count:
15  
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.9  

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