(Q104938559)

English

(1S,2R,5S,7S,9R,10S,11S,14R,15R,16S,17S)-5,9-dihydroxy-16-[(1E)-1-hydroxy-3-oxoprop-1-en-1-yl]-17-methoxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosan-7-yl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

5,9-dihydroxy-16-(1-hydroxy-3-oxoprop-1-en-1-yl)-17-methoxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosan-7-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

492.27231824 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₀O₈

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canonical SMILES

O=CC=C(O)C1C(OC)OC23CCC1C3(C)CCC4C2CCC5(O)CC(OC(=O)C)CC(O)C45C

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isomeric SMILES

CO[C@H]1O[C@]23CC[C@H]([C@H]1/C(O)=C\C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](OC(C)=O)C[C@@H](O)[C@]12C

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found in taxon

Kalanchoe spathulata

1 reference

stated in

Cytotoxic principles and α-pyrone ring-opening derivatives of bufadienolides from Kalanchoe hybrida

Kalanchoe integra

1 reference

stated in

Cytotoxic principles and α-pyrone ring-opening derivatives of bufadienolides from Kalanchoe hybrida

Kalanchoe deficiens

1 reference

stated in

Cytotoxic principles and α-pyrone ring-opening derivatives of bufadienolides from Kalanchoe hybrida

Kalanchoe lanceolata

1 reference

stated in

Cytotoxic principles and α-pyrone ring-opening derivatives of bufadienolides from Kalanchoe hybrida

Identifiers

InChI

InChI=1S/C27H40O8/c1-15(29)34-16-13-21(31)25(3)17-5-9-24(2)19-7-11-27(24,18(17)6-10-26(25,32)14-16)35-23(33-4)22(19)20(30)8-12-28/h8,12,16-19,21-23,30-32H,5-7,9-11,13-14H2,1-4H3/b20-8+/t16-,17-,18+,19+,21+,22-,23-,24+,25-,26-,27-/m0/s1

(Q104938559)

(1S,2R,5S,7S,9R,10S,11S,14R,15R,16S,17S)-5,9-dihydroxy-16-[(1E)-1-hydroxy-3-oxoprop-1-en-1-yl]-17-methoxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosan-7-yl acetate

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