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Molecule
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
Identifiers
CAS Registry Number
35700-23-3
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 Key
DLJKPYFALUEJCK-IIELGFQLSA-N
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
Names and Synonyms
- Carboprost Common Name
- Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9α,11α,13E,15S)- Synonym
- (5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid Synonym
- (15S)-15-Methylprostaglandin F2α Synonym
- 15-Methylprostaglandin F2α Synonym
- (15S)-15-Methyl-PGF2α Synonym
- 15-Methyl-PGF2α Synonym
- Carboprost Synonym
- U 32921 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.51 g/mol | CAS Common Chemistry |
| 368.51400000000007 g/mol | RDKit | |
| 368.514 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 |
| 97.99 Ų | RDKit | |
| LogP | 3.433000000000002 | RDKit |
| 3.433 | RDKit | |
| Molar Refractivity | 102.76020000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 368.2562742519999 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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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.
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MW = 368.51 g/mol. Edit any field — others recompute live.
