(Q105146417)

English

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-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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instance of

type of chemical entity

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subclass of

1-(5,6-dimethylheptan-2-yl)-7,9,10-trihydroxy-9a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-11a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

462.334524572 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-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 InChI

chemical formula

C₂₈H₄₆O₅

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canonical SMILES

O=C(O)C12CC(O)C3C(CC=C4CC(O)CC(O)C43C)C2CCC1C(C)CCC(C)C(C)C

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isomeric SMILES

CC(C)[C@H](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(=O)O

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found in taxon

Sinularia dissecta

1 reference

stated in

Sterols in marine invertebrates. 51. Isolation and structure elucidation of C-18 functionalized sterols from the soft coral Sinularia dissecta

Identifiers

InChI

InChI=1S/C28H46O5/c1-15(2)16(3)6-7-17(4)21-10-11-22-20-9-8-18-12-19(29)13-24(31)27(18,5)25(20)23(30)14-28(21,22)26(32)33/h8,15-17,19-25,29-31H,6-7,9-14H2,1-5H3,(H,32,33)/t16-,17-,19-,20+,21-,22+,23-,24+,25-,27-,28+/m1/s1

0 references

InChIKey

KUYWDBVHKFAEJK-HTZWKTINSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KUYWDBVHKFAEJK-HTZWKTINSA-N

(Q105146417)

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

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