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Guggulsterone
CAS: 95975-55-6 | C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95975-55-6
Molecular Formula:
C21H28O2
Molecular Mass:
312.45 g/mol
Names and Synonyms:
Guggulsterone
Pregna-4,17(20)-diene-3,16-dione
Guggulsterone
Gugulipid
Z/E-Guggulsterone
Guglip
Identifiers:
SMILES:
CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.45300000000003 g/mol | RDKit | |
| 312.208930136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guggulsterone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C4CC(=O)C(=CC)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDXRGPWQVHZTQJ-NRJJLHBYSA-N | CAS Common Chemistry |
| Name | Guggulsterone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.643600000000005 | RDKit |
| Molar Refractivity | 90.85700000000006 | RDKit |
