(Q104938897)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

9a,11a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-7,9,10-triol

1 reference

based on heuristic

inferred from SMILES

mass

430.344695332 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₆O₃

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canonical SMILES

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

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isomeric SMILES

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

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found in taxon

Sinularia abrupta

1 reference

stated in

Potent Inhibitors of Histamine Release: Polyhydroxylated Sterols from the Okinawan Soft CoralSinularia abrupta

Sinularia dissecta

2 references

stated in

Sterols in marine invertebrates. 49. Isolation and structure elucidation of eight new polyhydroxylated sterols from the soft coral Sinularia dissecta

stated in

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

Identifiers

InChI

InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)22-11-12-23-21-10-9-19-13-20(29)14-25(31)28(19,6)26(21)24(30)15-27(22,23)5/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20-,21+,22-,23+,24-,25+,26-,27-,28-/m1/s1

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InChIKey

BNMQFLIJHYMYTJ-DMELRQCUSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104938897)

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

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