(Q105127089)

English

(8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

stigmastan-type steroid

0 references

mass

494.303224444 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₂O₅

0 references

canonical SMILES

O=C1C=CC2(C(C=CC3C2CCC4(C(=O)O)C3CCC4C(C)CCC(OC(=O)C)(C(=C)C)CC)=C1)C

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isomeric SMILES

C=C(C)[C@@](CC)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@@]4(C)[C@H]3CC[C@@]21C(=O)O)OC(C)=O

0 references

found in taxon

Crella

1 reference

stated in

Norselic acids A-E, highly oxidized anti-infective steroids that deter mesograzer predation, from the Antarctic sponge Crella sp.

Identifiers

InChI

InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29-,30-,31+/m1/s1

0 references

InChIKey

JFWKHVJJUMJZAN-WKSDPVEFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JFWKHVJJUMJZAN-WKSDPVEFSA-N

(Q105127089)

(8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid

Statements

Identifiers

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