(Q105177787)

English

[(E,6R)-6-[(8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

556.303618368 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(E,6S)-6-[(8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(E,6S)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

1 reference

1 reference

C₃₂H₄₄O₈

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canonical SMILES

O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C

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isomeric SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

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found in taxon

Nernstia mexicana

1 reference

stated in

Triterpenes from Cigarrilla mexicana

Citrullus lanatus

1 reference

stated in

Die cucurbitacine von Citrullus lanatus var. citroides

Identifiers

InChI

InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21+,22-,25-,29-,30+,31-,32-/m0/s1

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InChIKey

NDYMQXYDSVBNLL-SPQFGWAASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NDYMQXYDSVBNLL-SPQFGWAASA-N

(Q105177787)

[(E,6R)-6-[(8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Statements

Identifiers

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