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Molecule
Demethylzeylasteral
CAS: 107316-88-1 · C29H36O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107316-88-1
- Molecular Formula
- C29H36O6
- Molecular Mass
- 480.60 g/mol
Identifiers
CAS Registry Number
107316-88-1
SMILES
C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChI Key
ZDZSFWLPCFRASW-CPISFEQASA-N
InChI
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
Names and Synonyms
- Demethylzeylasteral Common Name
- 24,25,26-Trinoroleana-1,3,5(10),7-tetraen-29-oic acid, 2,3-dihydroxy-9,13-dimethyl-6,23-dioxo-, (9β,13α,14β,20α)- Synonym
- D:A-Friedo-24-noroleana-1,3,5(10),7-tetraen-29-oic acid, 2,3-dihydroxy-6,23-dioxo-, (20α)- Synonym
- (9β,13α,14β,20α)-2,3-Dihydroxy-9,13-dimethyl-6,23-dioxo-24,25,26-trinoroleana-1,3,5(10),7-tetraen-29-oic acid Synonym
- Demethylzeylasteral Synonym
- TZ 93 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.60 g/mol | CAS Common Chemistry |
| 480.60100000000034 g/mol | RDKit | |
| 480.601 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(O)=C(O)C=C2C1C(=O)C=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDZSFWLPCFRASW-CPISFEQASA-N | CAS Common Chemistry |
| Name | Demethylzeylasteral | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.9 Ų | RDKit |
| LogP | 5.788200000000008 | RDKit |
| 5.7882 | RDKit | |
| 6.26 | chempirical lib | |
| Molar Refractivity | 130.79740000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6207 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 480.2511888719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 480.60 g/mol. Edit any field — others recompute live.
