(Q104251677)

English

(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(5R,9R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

group of stereoisomers with the chemical formula C₂₉H₄₄O₈

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Statements

instance of

group of stereoisomers

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subclass of

stigmastan-type steroid

1 reference

inferred from

stigmastan-type steroid

mass

520.303618368 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₄₄O₈

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canonical SMILES

O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C

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isomeric SMILES

C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(O)C(O)CC4(C)[C@H]3CCC12C

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found in taxon

Teucrium polium

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stated in

Chemical composition of the essential oil of Teucrium Polium L.

Identifiers

InChI

InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21?,22?,23-,24+,26?,27?,28+,29+/m0/s1

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InChIKey

NEFYSBQJYCICOG-CDXIGWCVSA-N

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1 reference

26 December 2021

1 reference

(Q104251677)

(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(5R,9R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

Statements

Identifiers

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