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Molecule
Ridaforolimus
CAS: 572924-54-0 · C53H84NO14P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 572924-54-0
- Molecular Formula
- C53H84NO14P
- Molecular Mass
- 990.22 g/mol
Identifiers
CAS Registry Number
572924-54-0
SMILES
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChI Key
BUROJSBIWGDYCN-GAUTUEMISA-N
InChI
InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
Names and Synonyms
- Ridaforolimus Synonym
- Rapamycin, 42-(dimethylphosphinate) Synonym
- AP 23573 Synonym
- Deforolimus Synonym
- MK 8669 Synonym
- Ridaforolimus Synonym
- AP 2357 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 990.22 g/mol | CAS Common Chemistry |
| 990.222 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC(=O)C(C=C(C)C(O)C(OC)C(=O)C(C)CC(C=CC=CC=C(C)C(OC)CC2OC(O)(C(=O)C(=O)N3CCCCC13)C(C)CC2)C)C)C(C)CC4CCC(OP(=O)(C)C)C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BUROJSBIWGDYCN-GAUTUEMISA-N | CAS Common Chemistry |
| Name | Ridaforolimus | CAS Common Chemistry |
| Heavy Atom Count | 69 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 201.49999999999994 Ų | RDKit |
| 201.5 Ų | RDKit | |
| 214.86 Ų | chempirical lib | |
| LogP | 7.742600000000009 | RDKit |
| 7.7426 | RDKit | |
| Molar Refractivity | 263.4580999999992 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7547 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 989.562942998 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 = 990.22 g/mol. Edit any field — others recompute live.
