(Q104992440)

English

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-triacetyloxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[1,3,11-triacetyloxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

614.381868688 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₄O₈

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canonical SMILES

O=C(OCC12CC(OC(=O)C)C3C(CC=C4CC(OC(=O)C)CC(OC(=O)C)C43C)C2CCC1C(C)CCC(=C)C(C)C)C

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isomeric SMILES

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21COC(C)=O)C(C)C

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found in taxon

Sinularia dissecta

1 reference

stated in

5,8-Epidioxysterols and related derivatives from a Chinese soft coral Sinularia flexibilis

Identifiers

InChI

InChI=1S/C36H54O8/c1-20(2)21(3)10-11-22(4)30-14-15-31-29-13-12-27-16-28(42-24(6)38)17-33(44-26(8)40)35(27,9)34(29)32(43-25(7)39)18-36(30,31)19-41-23(5)37/h12,20,22,28-34H,3,10-11,13-19H2,1-2,4-9H3/t22-,28-,29+,30-,31+,32-,33+,34-,35-,36+/m1/s1

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InChIKey

FAUMJPPMMBRGLP-KTMABSLKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FAUMJPPMMBRGLP-KTMABSLKSA-N

1 reference

(Q104992440)

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-triacetyloxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

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Identifiers

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