(Q104953842)

English

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

chemical compound

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instance of

type of chemical entity

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subclass of

2,3,11,14-tetrahydroxy-17-[5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from SMILES

mass

614.34548318 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₀O₉

0 references

canonical SMILES

O=C1C=C2C(C(O)CC3(C)C(CCC23O)C4(OC(OC4CC(O)(C)C(C)C)C5=CC=C(O)C=C5)C)C6(C)CC(O)C(O)CC16

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isomeric SMILES

CC(C)[C@@](C)(O)C[C@H]1O[C@H](c2ccc(O)cc2)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C

0 references

found in taxon

Tapinella atrotomentosa

2 references

stated in

New ergostane type ecdysteroids from fungi. Ecdysteroid constituents of mushroom Paxillus atrotomentosus

stated in

Ecdysteroid constituents of the mushroom Tapinella panuoides1Part 58 in the series “Plant Substances”. For part 57 see Ref.[1], Vokáč et al. (1998) [Vokáč, K., Buděšı́nský, M., Harmatha, J. and Pı́š, J., Tetrahedron, 1998, 54, 1657].1

Identifiers

InChI

InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+/m0/s1

0 references

InChIKey

CCUHDLIIVDDRTB-XGJKIXJPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CCUHDLIIVDDRTB-XGJKIXJPSA-N

(Q104953842)

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2S,4R,5R)-5-[(2S)-2-hydroxy-2,3-dimethylbutyl]-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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