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Molecule
Qingyangshengenin
CAS: 84745-94-8 · C28H36O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84745-94-8
- Molecular Formula
- C28H36O8
- Molecular Mass
- 500.59 g/mol
Identifiers
CAS Registry Number
84745-94-8
SMILES
CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChI Key
IMRGSWAJVVVYOW-ZCARJHNXSA-N
InChI
InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
Names and Synonyms
- Qingyangshengenin Common Name
- Pregn-5-en-20-one, 3,8,14,17-tetrahydroxy-12-[(4-hydroxybenzoyl)oxy]-, (3β,12β,14β,17α)- Synonym
- (3β,12β,14β,17α)-3,8,14,17-Tetrahydroxy-12-[(4-hydroxybenzoyl)oxy]pregn-5-en-20-one Synonym
- Qingyanshengenin Synonym
- Qingyangshengenin Synonym
- NSC 379666 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.59 g/mol | CAS Common Chemistry |
| 500.58800000000036 g/mol | RDKit | |
| 500.588 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2C(O)(CC=C3CC(O)CCC32C)C4(O)CCC(O)(C(=O)C)C14C)C5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMRGSWAJVVVYOW-ZCARJHNXSA-N | CAS Common Chemistry |
| Name | Qingyangshengenin | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.52 Ų | RDKit |
| LogP | 2.401100000000001 | RDKit |
| 2.4011 | RDKit | |
| Molar Refractivity | 128.95350000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 500.24101811199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 500.59 g/mol. Edit any field — others recompute live.
