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88840-02-2 | (+)-Xestospongin A
CAS No: 88840-02-2 Catalog No: AG004BPT MDL No:MFCD08062188
Product Description
Catalog Number:
AG004BPT
Chemical Name:
(+)-Xestospongin A
CAS Number:
88840-02-2
Molecular Formula:
C28H50N2O2
Molecular Weight:
446.7088
MDL Number:
MFCD08062188
IUPAC Name:
(1R,8R,10S,15R,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
InChI:
InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24-,25-,26-,27+,28+/m1/s1
InChI Key:
PQYOPBRFUUEHRC-NIVXRMQLSA-N
SMILES:
C1CCC[C@H]2CCCN3[C@@H]2O[C@@H](CCCCCC[C@@H]2[C@H]4O[C@@H](CC1)CCN4CCC2)CC3
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
446.387g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.72g/mol
Monoisotopic Mass:
446.387g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
24.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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