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Cyclogalegenin
CAS: 84605-18-5 | C30H50O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84605-18-5
Molecular Formula:
C30H50O5
Molecular Mass:
490.73 g/mol
Names and Synonyms:
Cyclogalegenin
9,19-Cyclolanostane-3,6,16,25-tetrol, 20,24-epoxy-, (3β,6α,16β,24R)-
1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclolanostane-3,6,16,25-tetrol deriv.
(3β,6α,16β,24R)-20,24-Epoxy-9,19-cyclolanostane-3,6,16,25-tetrol
Cyclogalegenin
Cyclogalagenin
Cyclogalegigenin
Identifiers:
SMILES:
CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChI:
InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/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 | 490.73 g/mol | CAS Common Chemistry |
| 490.7250000000004 g/mol | RDKit | |
| 490.3658246999999 g/mol | RDKit | |
| Canonical SMILES | OC1CC2C3(C)CC(O)C(C4(OC(CC4)C(O)(C)C)C)C3(C)CCC52CC65CCC(O)C(C)(C)C16 | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WENNXORDXYGDTP-ODAITAILSA-N | CAS Common Chemistry |
| Name | Cyclogalegenin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 4.436600000000004 | RDKit |
| Molar Refractivity | 134.4802 | RDKit |
