(2β,3β,9ξ,17ξ,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one

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Systematic / IUPAC Name: (2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-Dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

ID: Reference7726

Other Names: Ergost-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2β,3β,9ξ,17ξ,22R)-;
(3aS,7R,8S,9aR,11aR)-1-[(2R,3R,5S)-2,3-Dihydroxy-5,6-dimethylheptan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

Formula: C28H46O6

Spectral Data

(2β,3β,9ξ,17ξ,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/9/2018 7:51:39 AM
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Identificators

InChI InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17?,19?,21+,22-,23?,24+,25+,26+,27+,28+/m0/s1
InChI Key KQBCIGPPRFLKLS-VVHPDZBTSA-N
Canonical SMILES CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
CAS
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Other Names Ergost-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2β,3β,9ξ,17ξ,22R)-;
(3aS,7R,8S,9aR,11aR)-1-[(2R,3R,5S)-2,3-Dihydroxy-5,6-dimethylheptan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

In Other Databases

PubChem 75368796
ChemSpider 29814873