(Q104992090)

English

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-1,11-dihydroxy-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]phenanthrene-13-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3-acetyloxy-1,11-dihydroxy-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]phenanthrene-13-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

530.36073932 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₀O₆

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canonical SMILES

O=C(OC1CC2=CCC3C4CCC(C(C)C5CC5(C)C(C)C(C)C)C4(C(=O)O)CC(O)C3C2(C)C(O)C1)C

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isomeric SMILES

CC(=O)O[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C(=O)O)C[C@@H](O)[C@@H]3[C@@]2(C)[C@@H](O)C1

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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/C32H50O6/c1-16(2)18(4)30(6)14-25(30)17(3)23-10-11-24-22-9-8-20-12-21(38-19(5)33)13-27(35)31(20,7)28(22)26(34)15-32(23,24)29(36)37/h8,16-18,21-28,34-35H,9-15H2,1-7H3,(H,36,37)/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28+,30+,31+,32-/m0/s1

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InChIKey

DZXQTTROFDWABI-WNJZUXGUSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

DZXQTTROFDWABI-WNJZUXGUSA-N

1 reference

(Q104992090)

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-1,11-dihydroxy-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]phenanthrene-13-carboxylic acid

Statements

Identifiers

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