(Q105143975)

English

(1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

chemical compound

In more languages

Statements

type of chemical entity

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kaurane diterpenoid

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757.36734082 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₅₅NO₁₃

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canonical SMILES

C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(OC5OC(CO)C(O)C(OC(=O)CCc6ccccc6)C5NC(=O)CC(C)C)CC4(C)C2CCC1(O)C3

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isomeric SMILES

C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3

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Wedelia asperrima

1 reference

Isolation of a new potential antitumor compound from Wedelia asperrima

Identifiers

InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26,33(46)22(39)3)14-12-27(37)40(18-24,35(47)48)36(49)50/h5-9,21,24-27,30-34,42,45-46,51H,3,10-20H2,1-2,4H3,(H,41,43)(H,47,48)(H,49,50)/t24-,25+,26-,27-,30+,31+,32+,33-,34+,37-,38+,39-/m0/s1

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KORXNOWCVVACSW-YABYRKKLSA-N

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2 references

15 September 2022

matched by identifier from

KORXNOWCVVACSW-YABYRKKLSA-N

UniChem compound ID

1 reference

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