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Neoruscogenin
CAS: 17676-33-4 | C27H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17676-33-4
Molecular Formula:
C27H40O4
Molecular Mass:
428.61 g/mol
Names and Synonyms:
Neoruscogenin
Spirosta-5,25(27)-diene-1,3-diol, (1β,3β)-
Spirosta-5,25(27)-diene-1β,3β-diol
Neoruscogenin
(1β,3β)-Spirosta-5,25(27)-diene-1,3-diol
25(27)-Dehydroruscogenin
Identifiers:
SMILES:
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI:
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,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 | 428.61 g/mol | CAS Common Chemistry |
| 428.6130000000002 g/mol | RDKit | |
| 428.29265976 g/mol | RDKit | |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(=C)CC6)C(C)C54)C2(C)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ALTRINCJVPIQNK-NHIXJPGBSA-N | CAS Common Chemistry |
| Name | Neoruscogenin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 4.6048000000000044 | RDKit |
| Molar Refractivity | 119.06660000000007 | RDKit |
