(Q105136529)

English

(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

group of stereoisomers with the chemical formula C₃₅H₅₈O₅

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Statements

instance of

group of stereoisomers

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subclass of

stigmastan-type steroid

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inferred from

stigmastan-type steroid

mass

558.428424956 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₈O₅

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canonical SMILES

OC1C(OC2C=C3CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)OC(C)C(O)C1O

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isomeric SMILES

CC[C@H](/C=C/[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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Identifiers

InChI

InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h9-10,19-23,25-33,36-38H,8,11-18H2,1-7H3/b10-9+/t21-,22+,23-,25?,26+,27?,28+,29+,30+,31-,32-,33?,34+,35-/m1/s1

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InChIKey

JXDQIFYLLJWKEV-OFVINBINSA-N

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1 reference

2 January 2023

inferred from InChIKey

(Q105136529)

(3R,4R,5R,6S)-2-[[(8S,9S,10R,13R,14S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

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Identifiers

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