(Q111242137)

English

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

548.298532988 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(3S,5S,8S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₄O₉

0 references

canonical SMILES

O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O

0 references

isomeric SMILES

CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O

0 references

found in taxon

Adonis tianschanica

1 reference

stated in

A chemical study of Adonis tianschanicus

Identifiers

InChI

InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19-,20+,21-,22+,23-,25+,26+,27+,28-,29-,30-/m0/s1

0 references

InChIKey

XQCGNURMLWFQJR-ICGKHCFBSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XQCGNURMLWFQJR-ICGKHCFBSA-N

(Q111242137)

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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Identifiers

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