Spectrum VF-NPL-QEHF001955 for [(7R,8R,10R,13S)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19?,20?,23-,24?,26-,27-,28-/m1/s1
C28H34O5
450.24062418799997
O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C(=CC(=O)C4C5=COC=C5)C13C)C)C
KWAMDQVQFVBEAU-BOLFIALASA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_535_p2_B03_POS_QEHF_146.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.867762230363264
0.7686005539270812
489.2037658691406
[M+K]+
-0.1351583188593395 Da
276.28225350884486 ppm