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127512-93-0 | Cholest-5-en-3-ol (3β)-, 3-(isooctadecyl carbonate)
CAS No: 127512-93-0 Catalog No: AG000X5O MDL No:MFCD01317868
Product Description
Catalog Number:
AG000X5O
Chemical Name:
Cholest-5-en-3-ol (3β)-, 3-(isooctadecyl carbonate)
CAS Number:
127512-93-0
Molecular Formula:
C46H82O3
Molecular Weight:
683.1415
MDL Number:
MFCD01317868
IUPAC Name:
[(10R,13R,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] 16-methylheptadecyl carbonate
InChI:
InChI=1S/C46H82O3/c1-35(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-33-48-44(47)49-39-29-31-45(6)38(34-39)25-26-40-42-28-27-41(37(5)24-21-23-36(3)4)46(42,7)32-30-43(40)45/h25,35-37,39-43H,8-24,26-34H2,1-7H3/t37-,39?,40?,41-,42?,43?,45+,46-/m1/s1
InChI Key:
VKDIIYWKXJGBIA-NIYVIGCCSA-N
SMILES:
CC(CCCCCCCCCCCCCCCOC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)C
Properties
Complexity:
983
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
682.626g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
683.159g/mol
Monoisotopic Mass:
682.626g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
18.1
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