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Lasofoxifene Tartrate
CAS: 190791-29-8 | C32H37NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
190791-29-8
Molecular Formula:
C32H37NO8
Molecular Mass:
563.65 g/mol
Names and Synonyms:
Lasofoxifene Tartrate
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1)
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R-cis)-, [S-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt)
2-Naphthalenol, 5,6,7,8-tetrahydro-6-phenyl-5-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (5R,6S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) (salt)
CP 336156
Lasofoxifene tartrate
CB 336156EB
Oporia
Fablyn
Identifiers:
SMILES:
O=C(O)[C@@H](O)[C@H](O)C(=O)O.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChI:
InChI=1S/C28H31NO2.C4H6O6/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;5-1(3(7)8)2(6)4(9)10/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t26-,28+;1-,2-/m10/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 | 563.65 g/mol | CAS Common Chemistry |
| 563.6470000000003 g/mol | RDKit | |
| 563.251917144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C2C(=C1)CCC(C=3C=CC=CC3)C2C4=CC=C(OCCN5CCCC5)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H31NO2.C4H6O6/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;5-1(3(7)8)2(6)4(9)10/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t26-,28+;1-,2-/m10/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INEHJXCWEVNEDZ-LUDNRVPPSA-N | CAS Common Chemistry |
| Name | Lasofoxifene tartrate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 147.76000000000002 Ų | RDKit |
| LogP | 3.606100000000003 | RDKit |
| Molar Refractivity | 152.3499999999997 | RDKit |
