(Q105233060)

English

(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

chemical compound

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instance of

type of chemical entity

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subclass of

(10R,13R)-17-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

17-(5-Hydroperoxy-5-propan-2-ylhept-6-en-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

(10R,13R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1 reference

based on heuristic

inferred from SMILES

mass

458.339609952 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₆O₄

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canonical SMILES

O=C1C=C2C(O)CC3C(CCC4(C)C(CCC34)C(C)CCC(OO)(C=C)C(C)C)C2(C)CC1

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isomeric SMILES

C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C

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found in taxon

Turbinaria conoides

1 reference

stated in

New cytotoxic oxygenated fucosterols from the brown alga Turbinaria conoides

Identifiers

InChI

InChI=1S/C29H46O4/c1-7-29(33-32,18(2)3)15-10-19(4)22-8-9-23-21-17-26(31)25-16-20(30)11-13-28(25,6)24(21)12-14-27(22,23)5/h7,16,18-19,21-24,26,31-32H,1,8-15,17H2,2-6H3/t19-,21+,22-,23+,24+,26-,27-,28-,29+/m1/s1

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InChIKey

RBCZOQQEGCYPRX-VCSMOVLLSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105233060)

(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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Identifiers

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