Standard Compound Records

Database Entry: cq_12968

2D-Structure

3D-Structure

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Basic Information

Name:DIGOXIGENIN
Synonyms:DIGOXIGENIN;4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE;4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Molecular Weight:390.51306
Formula:C23H34O5
CAS:
Isomeric SMILES:C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
Canonical SMILES:CC12CCC(O)CC1CCC3C2CC(O)C4(C)C(CCC34O)C5=CC(=O)OC5
InChI:InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:13.86 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.13 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|DOG|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|digoxigenin|

NMR related

MMCD Experimental_NMR: expnmr_00748 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O3522412626N_AN_AN_AN_A
2C4412835,40,392020173.5N_AN_AN_A
3C3402741,42,499117.0N_AN_AN_A
4O392641,452828N_AN_AN_AN_A
5C2453239,42,11,12121273.6N_AN_AN_A
6C4422940,45,561313175.0N_AN_AN_A
7C3564342,47,62,31161644.8N_AN_AN_A
8C2473456,52,15,166626.9N_AN_AN_A
9C4624956,44,55,60222257.2N_AN_AN_A
10C1443162,8,9,10223.9N_AN_AN_A
11C3554262,37,51,30191973.4N_AN_AN_A
12O372455,22525N_AN_AN_AN_A
13C4604762,52,38,58232379.3N_AN_AN_A
14C2523947,60,25,268833.3N_AN_AN_A
15O382560,32727N_AN_AN_AN_A
16C3584560,49,59,33171742.1N_AN_AN_A
17C2493658,48,19,204425.8N_AN_AN_A
18C3594658,51,61,34181840.2N_AN_AN_A
19C2513855,59,23,24111129.6N_AN_AN_A
20C4614859,43,57,53212137.3N_AN_AN_A
21C1433061,5,6,71116.1N_AN_AN_A
22C3574461,48,50,32141441.5N_AN_AN_A
23C2483549,57,17,183329.2N_AN_AN_A
24C2503757,54,21,22101037.1N_AN_AN_A
25C3544150,36,46,29151571.4N_AN_AN_A
26O362354,12424N_AN_AN_AN_A
27C2463354,53,13,145530.9N_AN_AN_A
28C2534061,46,27,287732.5N_AN_AN_A
29H4440N_AN_A5.93N_AN_AN_A
30H11745N_AN_A4.92N_AN_AN_A
31H12745N_AN_A4.92N_AN_AN_A
32H311856N_AN_A2.17N_AN_AN_A
33H15947N_AN_A1.385N_AN_AN_A
34H16947N_AN_A1.635N_AN_AN_A
35H8644N_AN_A1.16N_AN_AN_A
36H9644N_AN_A1.16N_AN_AN_A
37H10644N_AN_A1.16N_AN_AN_A
38H301755N_AN_A3.15N_AN_AN_A
39H2237N_AN_A4.81N_AN_AN_A
40H251452N_AN_A1.495N_AN_AN_A
41H261452N_AN_A1.745N_AN_AN_A
42H3338N_AN_A4.64N_AN_AN_A
43H332058N_AN_A1.49N_AN_AN_A
44H191149N_AN_A1.275N_AN_AN_A
45H201149N_AN_A1.525N_AN_AN_A
46H342159N_AN_A1.4N_AN_AN_A
47H231351N_AN_A1.425N_AN_AN_A
48H241351N_AN_A1.675N_AN_AN_A
49H5543N_AN_A1.16N_AN_AN_A
50H6543N_AN_A1.16N_AN_AN_A
51H7543N_AN_A1.16N_AN_AN_A
52H321957N_AN_A1.41N_AN_AN_A
53H171048N_AN_A1.275N_AN_AN_A
54H181048N_AN_A1.525N_AN_AN_A
55H211250N_AN_A1.425N_AN_AN_A
56H221250N_AN_A1.675N_AN_AN_A
57H291654N_AN_A3.17N_AN_AN_A
58H1136N_AN_A4.81N_AN_AN_A
59H13846N_AN_A1.465N_AN_AN_A
60H14846N_AN_A1.715N_AN_AN_A
61H271553N_AN_A1.235N_AN_AN_A
62H281553N_AN_A1.485N_AN_AN_A

Mass Spectra related

C12N14 Mass data:390.240624202
C13N14 Mass data:413.317785471
C12N15 Mass data:390.240624202
C13N15 Mass data:413.317785471

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: