(Q115950623)

English

[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

chemical compound

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1 reference

620.283276848 dalton

1 reference

1 reference

inferred from InChIKey

[(3S,6R,8R,9R,10R,13S,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₄O₁₂

0 references

canonical SMILES

O=C1OC=C(C=C1)C2CCC3(O)C4(O)CC(OC(=O)C)C5=CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C

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isomeric SMILES

CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12

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found in taxon

Urginea maritima

1 reference

stated in

Bufadienolides and a new lignan from the bulbs of Urginea maritima

Drimia maritima

1 reference

stated in

Bufadienolides and a new lignan from the bulbs of Urginea maritima

Identifiers

InChI

InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28-,29-,30+,31-,32+/m0/s1

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InChIKey

LSMIOFMZNVEEBR-OHBKDHIOSA-N

0 references

2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

LSMIOFMZNVEEBR-OHBKDHIOSA-N

(Q115950623)

[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

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