(Q105247295)

English

[(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

622.423339576 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₈O₆

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C(CCC43C)C5(OC(CC5)C(O)(C)C)C)C1(C)C)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)C(C)(C)[C@@H]4CC[C@]23C)O1

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found in taxon

Betula pendula

1 reference

stated in

Chemical Evaluation of Betula Species in Japan. II. Constituents of Betula platyphylla var. japonica.

Betula platyphylla

1 reference

stated in

Chemical Evaluation of Betula Species in Japan. II. Constituents of Betula platyphylla var. japonica.

Identifiers

InChI

InChI=1S/C39H58O6/c1-34(2)29-16-21-38(7)30(13-11-25-26(15-20-37(25,38)6)39(8)22-18-32(45-39)35(3,4)43)36(29,5)19-17-31(34)44-33(42)14-10-24-9-12-27(40)28(41)23-24/h9-10,12,14,23,25-26,29-32,40-41,43H,11,13,15-22H2,1-8H3/b14-10+/t25-,26+,29+,30+,31+,32-,36+,37-,38-,39+/m1/s1

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InChIKey

RXUXWBTUCWSGRB-ZWJLTWKBSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105247295)

[(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Identifiers

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