(Q105265852)

English

(2S,6R)-6-[(4S,5S,10S,13R,14R,17S)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

group of stereoisomers with the chemical formula C₂₉H₄₂O₅

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Statements

instance of

group of stereoisomers

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subclass of

4-methylergostane steroid

1 reference

inferred from

4-methylergostane steroid

mass

470.3032244439999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₄₂O₅

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canonical SMILES

O=C(O)C(C(=C)CCC(C)C1CCC2C3=C(C(=O)CC21C)C4(C)CCC(=O)C(C)C4CC3O)C

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isomeric SMILES

C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3O)[C@H](C)C(=O)O

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Identifiers

InChI

InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19+,20+,21+,23?,28+,29-/m1/s1

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InChIKey

TWISSXUWVGIUBP-SHMNYUAISA-N

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PubChem CID

101920688

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

TWISSXUWVGIUBP-SHMNYUAISA-N

1 reference

(Q105265852)

(2S,6R)-6-[(4S,5S,10S,13R,14R,17S)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

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Identifiers

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