(Q105208717)

English

(9aR,11aR)-1-[(2R,5R)-5-hydroperoxy-5-isopropylhept-6-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-5,7-dione

group of stereoisomers with the chemical formula C₂₉H₄₄O₄

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instance of

group of stereoisomers

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subclass of

(9aR,11aR)-1-[(2R)-5-hydroperoxy-5-isopropylhept-6-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-5,7-dione

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based on heuristic

inferred from SMILES

mass

456.323959888 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₄O₄

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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)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)(OO)C(C)C

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Identifiers

InChI

InChI=1S/C29H44O4/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/h7,16,18-19,21-24,32H,1,8-15,17H2,2-6H3/t19-,21?,22?,23?,24?,27-,28-,29-/m1/s1

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InChIKey

PGUZRCYRDRXYDE-PJAYOIDLSA-N

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(Q105208717)

(9aR,11aR)-1-[(2R,5R)-5-hydroperoxy-5-isopropylhept-6-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-5,7-dione

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