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88542-99-8 | [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphinic acid
CAS No: 88542-99-8 Catalog No: AG004CQX MDL No:
Product Description
Catalog Number:
AG004CQX
Chemical Name:
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propoxy]-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphinic acid
CAS Number:
88542-99-8
Molecular Formula:
C43H79O13P
Molecular Weight:
835.0533
IUPAC Name:
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
InChI:
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38?,39-,40+,41+,42+,43?/m1/s1
InChI Key:
BSNJSZUDOMPYIR-DETGRMDESA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O)O
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
834.526g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
835.066g/mol
Monoisotopic Mass:
834.526g/mol
Rotatable Bond Count:
38
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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