(Q105324638)

English

(1S,3S,7S,8R,10R,11R,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

chemical compound

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instance of

type of chemical entity

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subclass of

7,11-Dihydroxy-8,10,12-trimethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1 reference

1 reference

479.234158904 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,3S,7S,8S,10R,11R,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₅H₃₇NO₆S

0 references

canonical SMILES

O=C1OC(C(=CC=2N=C(SC2)C)C)CC3OC3CCCC(C)C(O)C(C(=O)C(C)C(O)C1)C

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isomeric SMILES

C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1

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found in taxon

Sorangium cellulosum

1 reference

stated in

New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies

Identifiers

InChI

InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15+,16+,19-,20+,21-,22-,24+/m0/s1

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InChIKey

XBRMHTMQENGRNB-LJRSNANMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XBRMHTMQENGRNB-LJRSNANMSA-N

(Q105324638)

(1S,3S,7S,8R,10R,11R,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

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