(Q105385207)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

578.397124828 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₅₄O₅

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canonical SMILES

O=C(OC1CCC2(C)C3C(=CC(=O)C2C1C)C4CCC(C(C)C(O)CC(CC)C(C)C)C4(C)CC3)C5=CC=C(O)C=C5

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isomeric SMILES

CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](C)[C@@H](OC(=O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C)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/c1-8-24(21(2)3)19-31(39)22(4)28-13-14-29-27-20-32(40)34-23(5)33(42-35(41)25-9-11-26(38)12-10-25)16-18-37(34,7)30(27)15-17-36(28,29)6/h9-12,20-24,28-31,33-34,38-39H,8,13-19H2,1-7H3/t22-,23+,24+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1

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InChIKey

ZWTFLEDANUBHKP-ASLGGNRMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ZWTFLEDANUBHKP-ASLGGNRMSA-N

(Q105385207)

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

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Identifiers

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