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Turkesterone
CAS: 41451-87-0 | C27H44O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41451-87-0
Molecular Formula:
C27H44O8
Molecular Mass:
496.64 g/mol
Names and Synonyms:
Turkesterone
Cholest-7-en-6-one, 2,3,11,14,20,22,25-heptahydroxy-, (2β,3β,5β,11α,22R)-
(2β,3β,5β,11α,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one
Turkesterone
Identifiers:
SMILES:
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChI:
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/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 | 496.64 g/mol | CAS Common Chemistry |
| 496.6410000000003 g/mol | RDKit | |
| 496.3036183679999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(C(O)CC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WSBAGDDNVWTLOM-XHZKDPLLSA-N | CAS Common Chemistry |
| Name | Turkesterone | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.68 Ų | RDKit |
| LogP | 0.8247999999999993 | RDKit |
| Molar Refractivity | 127.99160000000005 | RDKit |
