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Molecule
Senegenin
CAS: 2469-34-3 · C30H45ClO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2469-34-3
- Molecular Formula
- C30H45ClO6
- Molecular Mass
- 537.14 g/mol
Identifiers
CAS Registry Number
2469-34-3
SMILES
CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChI Key
CWHJIJJSDGEHNS-MYLFLSLOSA-N
InChI
InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
Names and Synonyms
- Senegenin Synonym
- 27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2β,3β,4α,12α)- Synonym
- 27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2β,3β-dihydroxy- Synonym
- Senegenin Synonym
- (2β,3β,4α,12α)-12-(Chloromethyl)-2,3-dihydroxy-27-norolean-13-ene-23,28-dioic acid Synonym
- 12-(Chloromethyl)-2β,3β-dihydroxy-27-norolean-13-ene-23,28-dioic acid Synonym
- Tenuigenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.14 g/mol | CAS Common Chemistry |
| 537.1370000000003 g/mol | RDKit | |
| 537.137 g/mol | RDKit | |
| 537.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C12CCC3=C(C(CCl)CC4C3(C)CCC5C(C(=O)O)(C)C(O)C(O)CC54C)C2CC(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CWHJIJJSDGEHNS-MYLFLSLOSA-N | CAS Common Chemistry |
| Melting Point | 290-292 °C | CAS Common Chemistry |
| Name | Senegenin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
| 115.06 Ų | RDKit | |
| LogP | 5.488000000000006 | RDKit |
| 5.488 | RDKit | |
| Molar Refractivity | 141.07919999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 536.2904668399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 537.14 g/mol. Edit any field — others recompute live.
