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633-31-8 | Cholest-5-en-3-ol (3β);-, 3-propanoate
CAS No: 633-31-8 Catalog No: AG003OUT MDL No:MFCD00021143
Product Description
Catalog Number:
AG003OUT
Chemical Name:
Cholest-5-en-3-ol (3β);-, 3-propanoate
CAS Number:
633-31-8
Molecular Formula:
C30H50O2
Molecular Weight:
442.7168
MDL Number:
MFCD00021143
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] propanoate
InChI:
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1
InChI Key:
CCORPVHYPHHRKB-NXUCFJMCSA-N
SMILES:
CCC(=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
EC Number:
211-191-7
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
442.381g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
442.728g/mol
Monoisotopic Mass:
442.381g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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