(Q105253076)

English

[(2S,3R,6S,8S,9R,12S,15S,21R,22S)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

645.366552972 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

4b,9-Dihydroxy-2-(2-hydroxypropan-2-yl)-10,10,12,12,15b,15c-hexamethyl-3,4b,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indol-3-yl acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₁NO₇

0 references

canonical SMILES

O=C(OC1C=C2C(OC1C(O)(C)C)CCC3(C)C2(O)CCC4CC=5C6=CC7=C(C=C6NC5C43C)C8=CC(OC(C)(C)C8C7O)(C)C)C

0 references

isomeric SMILES

CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5cc6c(cc45)[C@H](O)[C@@H]4C6=CC(C)(C)OC4(C)C)[C@@]23C)O[C@@H]1C(C)(C)O

0 references

found in taxon

Penicillium janthinellum

1 reference

stated in

Structure elucidation of the janthitrems, novel tremorgenic mycotoxins from Penicillium janthinellum

Penicillium simplicissimum

1 reference

stated in

Structure elucidation of the janthitrems, novel tremorgenic mycotoxins from Penicillium janthinellum

Penicillium ianthinellum

1 reference

stated in

Structure elucidation of the janthitrems, novel tremorgenic mycotoxins from Penicillium janthinellum

Identifiers

InChI

InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3/t20-,28-,29+,30-,31-,33-,37+,38+,39+/m0/s1

0 references

InChIKey

SHMYDSYGDWIPKT-JBERRKGFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SHMYDSYGDWIPKT-JBERRKGFSA-N

(Q105253076)

[(2S,3R,6S,8S,9R,12S,15S,21R,22S)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl] acetate

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Identifiers

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