(Q104968403)

English

(3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-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

(1R,5aR,7S,9aR,9bR,11aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3a,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

1 reference

based on heuristic

inferred from SMILES

1-(3,6-dihydroxy-6-methylheptan-2-yl)-3a,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

1 reference

based on heuristic

inferred from SMILES

mass

448.318874508 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(3S,5R,9R,10R,13R,14S,17R)-17-[(2R,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-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 InChI

3-epi-2-Deoxyecdysone

1 reference

1 reference

C₂₇H₄₄O₅

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canonical SMILES

O=C1C=C2C(CCC3(C)C(CCC23O)C(C)C(O)CCC(O)(C)C)C4(C)CCC(O)CC14

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isomeric SMILES

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

0 references

found in taxon

Silene brahuica

1 reference

stated in

Phytoecdysteroids of plants of the genus Silene. XVIII. 2-Deoxyecdysterone 20,22-monoacetonide from Silene brahuica

Identifiers

InChI

InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21+,22+,25+,26+,27+/m0/s1

0 references

InChIKey

CRAPXAGGASWTPU-MZHLPMGFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CRAPXAGGASWTPU-MZHLPMGFSA-N

1 reference

(Q104968403)

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

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Identifiers

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