Spektraris NMR

Common Name: (3S,5S,9S,10S,13R,14R,17R)-3,9-dihydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6(10H)-one

Synonyms: (3S,5S,9S,10S,13R,14R,17R)-3,9-dihydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,5,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6(10H)-one

CAS Registry Number:

InChI: InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-16-24(29)23-15-19(28)11-12-26(23,5)27(22,30)14-13-25(20,21)4/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23-,25-,26+,27-/m1/s1

InChIKey: InChIKey=HGCLEPLEUUJGID-REBIDWDSSA-N

Formula: C27H44O3

Molecular Weight: 416.637477

Exact Mass: 416.329045

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Jayasuriya, H., Herath, K.B., Ondeyka, J.G., Guan, Z., Borris, R.P., Tiwari, S., de Jong, W., Chavez, F., Moss, J., Stevenson, D.W., Beck, H.T., Slattery, M., Zamora, N., Schulman, M., Ali, A., Sharma, N., MacNaul, K., Hayes, N., Menke, J.G., Singh, S.B. J Nat Prod (2005) 68, 1247-52

Species:

Notes: Family : Steroids, Type : Cholestanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)