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Ruscogenin
CAS: 472-11-7 | C27H42O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
472-11-7
Molecular Formula:
C27H42O4
Molecular Mass:
430.63 g/mol
Names and Synonyms:
Ruscogenin
Spirost-5-ene-1,3-diol, (1β,3β,25R)-
Spirost-5-ene-1β,3β-diol, (25R)-
Ruscogenin
Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], spirost-5-ene-1,3-diol deriv.
(1β,3β,25R)-Spirost-5-ene-1,3-diol
25D-Spirost-5-ene-1β,3β-diol
25R-Ruscogenin
Identifiers:
SMILES:
C[C@@H]1CC[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/C27H42O4/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/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Key Properties
Melting Point
198-202 °C
CAS Common Chemistry
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 | 430.63 g/mol | CAS Common Chemistry |
| 430.62900000000025 g/mol | RDKit | |
| 430.308309824 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/C27H42O4/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/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMQIQBOGXYYATH-IDABPMKMSA-N | CAS Common Chemistry |
| Melting Point | 198-202 °C | CAS Common Chemistry |
| Name | Ruscogenin | 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 | 4.684700000000005 | RDKit |
| Molar Refractivity | 119.09060000000007 | RDKit |
