(Q105264258)

English

[(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

578.397124828 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₇H₅₄O₅

0 references

canonical SMILES

O=C(OC1CCC2(C)C3C(=CC(=O)C2C1C)C4(O)CCC(C(C)C(O)CC(CC)C(C)C)C4(C)CC3)C=5C=CC=CC5

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isomeric SMILES

CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4[C@H](C)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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found in taxon

Solanum aethiopicum

1 reference

stated in

Steroidal constituents of Solanum xanthocarpum

Solanum virginianum

1 reference

stated in

Steroidal constituents of Solanum xanthocarpum

Identifiers

InChI

InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1

0 references

InChIKey

SZMPGALUPQEYJH-ZBPLLFHGSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105264258)

[(3S,4S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-14-hydroxy-4,10,13-trimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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