(Q104948459)

English

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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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Statements

instance of

type of chemical entity

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subclass of

[1,3,11-trihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-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

516.381474764 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₂O₅

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canonical SMILES

O=C(OCC12CC(O)C3C(CC=C4CC(O)CC(O)C43C)C2CCC1C(C)C5CC5(C)C(C)C(C)C)C

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isomeric SMILES

CC(=O)OC[C@]12C[C@@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H]1C[C@]1(C)[C@H](C)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/C32H52O5/c1-17(2)19(4)30(6)14-26(30)18(3)24-10-11-25-23-9-8-21-12-22(34)13-28(36)31(21,7)29(23)27(35)15-32(24,25)16-37-20(5)33/h8,17-19,22-29,34-36H,9-16H2,1-7H3/t18-,19+,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-/m0/s1

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InChIKey

BXUXTNMFGCUDAP-MSNATJSYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BXUXTNMFGCUDAP-MSNATJSYSA-N

1 reference

(Q104948459)

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

Statements

Identifiers

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