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15507-52-5 | Cholest-5-en-3-ol (3β);-, 3-(methyl carbonate);
CAS No: 15507-52-5 Catalog No: AG001NLP MDL No:MFCD00021136
Product Description
Catalog Number:
AG001NLP
Chemical Name:
Cholest-5-en-3-ol (3β);-, 3-(methyl carbonate);
CAS Number:
15507-52-5
Molecular Formula:
C29H48O3
Molecular Weight:
444.6896
MDL Number:
MFCD00021136
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] methyl carbonate
InChI:
InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChI Key:
WHMGDIMLSAAHJQ-OHPSOFBHSA-N
SMILES:
COC(=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
NSC Number:
93985
Properties
Complexity:
711
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
444.36g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.7g/mol
Monoisotopic Mass:
444.36g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.5
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