Tunnistetiedot

Neodigoxin

Ei ilmoitettu · C41H64O14

01Tunnistetiedot

Lazychem IDLC-45020
CAS RNEi ilmoitettu
PubChem CID12940972
Molecular formulaC41H64O14
Molecular weight780.9 g/mol
IUPAC name3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
InChIKeyLTMHDMANZUZIPE-TUIWDEEUSA-N

02Rakenne ja stereokemia

2D structurePubChem CID 12940972
Two-dimensional chemical structure of Neodigoxin
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aliphatic carbon, has 21 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres21
Ring count8
Secondary amines0
Tertiary amines0
SMILESC[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
InChIEi ilmoitettu

03Stereochemistry

The published structure contains 21 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres21Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^21Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Tila Intiassa

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nimet ja suhteet

API ja emolääke

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Nimet ja suhteet

    Epäpuhtaudet ja lähiyhdisteet

      06Lähteet