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Carboprost
CAS: 35700-23-3 | C21H36O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35700-23-3
Molecular Formula:
C21H36O5
Molecular Mass:
368.51 g/mol
Names and Synonyms:
Carboprost
Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9α,11α,13E,15S)-
(5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid
(15S)-15-Methylprostaglandin F2α
15-Methylprostaglandin F2α
(15S)-15-Methyl-PGF2α
15-Methyl-PGF2α
Carboprost
U 32921
Identifiers:
SMILES:
CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChI:
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,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 | 368.51 g/mol | CAS Common Chemistry |
| 368.51400000000007 g/mol | RDKit | |
| 368.2562742519999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DLJKPYFALUEJCK-IIELGFQLSA-N | CAS Common Chemistry |
| Name | Carboprost | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 3.433000000000002 | RDKit |
| Molar Refractivity | 102.76020000000005 | RDKit |
