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D-Cloprostenol
CAS: 54276-21-0 | C22H29ClO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54276-21-0
Molecular Formula:
C22H29ClO6
Molecular Mass:
424.92 g/mol
Names and Synonyms:
D-Cloprostenol
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5Z)-
5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, [1R-[1α(Z),2β(1E,3R*),3α,5α]]-
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, (5Z)-
(5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid
16-(m-Chlorophenoxy)-17,18,19,20-tetranorprostaglandin F2α
d-Cloprostenol
(+)-Cloprostenol
Dalmazin
Prolise
Dalmaprost D
D-cloprostenol
Sinchron D
Identifiers:
SMILES:
O=C(O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChI:
InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/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 | 424.92 g/mol | CAS Common Chemistry |
| 424.92100000000016 g/mol | RDKit | |
| 424.165266328 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COC=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJGGHXVGBSZVMZ-QIZQQNKQSA-N | CAS Common Chemistry |
| Name | D-cloprostenol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| LogP | 3.1950000000000025 | RDKit |
| Molar Refractivity | 110.94820000000004 | RDKit |
