Desacetylcinobufotalin

CAT: 0127-BUP24185-01Size: 1 mgDry Ice: NoHazardous: No

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CAS Number

4099-30-3

Synonyms

Deacetylcinobufotalin

MDL Number

MFCD01740817

Purity

≥98%

Smiles

C[C@]12[C@]3 ([C@] (O3) ([C@H] (O) [C@@H]1C=4C=CC (=O) OC4) [H]) [C@]5 ([C@] (CC2) ([C@]6 (C) [C@] (O) (CC5) C[C@@H] (O) CC6) [H]) [H]

Chemical Information

Desacetylcinobufotalin

De-O-acetylcinobufotalin has been reported in Bufo gargarizans and Bufo bufo with data available.

CAS Number	4099-30-3
PubChem CID	15513544
IUPAC Name	5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Molecular Formula	C24H32O6
Molecular Weight	416.5
XLogP	1.5
Topological Polar Surface Area	99.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	30
Formal Charge	0
Complexity	866

SMILES

C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O)O

InChI

InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1

InChIKey

FRYICJTUIXEEGK-NNWVIVGYSA-N

Chemical Structure

2D Structure

CAS: 4099-30-3

CID: 15513544

Formula: C24H32O6

MW: 416.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	416.5
XLogP3	1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	416.21988874
Monoisotopic Mass	416.21988874
Topological Polar Surface Area	99.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	866
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BA3113-5	Desacetylcinobufotalin

Desacetylcinobufotalin

Chemical Information

Alternative Products

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