(Q105024965)

English

(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(2R,3S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from SMILES

1-(3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl)-7,8-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-one

1 reference

based on heuristic

inferred from SMILES

mass

476.350174636 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₈O₅

0 references

canonical SMILES

O=C1CC2C3CCC(C(C)C(O)C(O)C(=C)C(C)(C)C)C3(C)CCC2C4(C)CC(O)C(O)CC14

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isomeric SMILES

C=C([C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C

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found in taxon

Phaseolus vulgaris

1 reference

stated in

25-Methyldolichosterone, a New Brassinosteroid with a Tertiary Butyl Group from Immature Seed ofPhaseolus vulgaris

Identifiers

InChI

InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3/t15-,17-,18+,19-,20-,21+,23-,24+,25+,26+,28+,29+/m0/s1

0 references

InChIKey

HAOQPQZVDMAOKT-SBQKBANHSA-N

0 references

CAS Registry Number

111618-87-2

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HAOQPQZVDMAOKT-SBQKBANHSA-N

DSSTox substance ID

DTXSID601313888

1 reference

matched by identifier from

InChIKey

HAOQPQZVDMAOKT-SBQKBANHSA-N

(Q105024965)

(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

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