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Molecule
Carboprost Tromethamine
CAS: 58551-69-2 · C25H47NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58551-69-2
- Molecular Formula
- C25H47NO8
- Molecular Mass
- 489.65 g/mol
Identifiers
CAS Registry Number
58551-69-2
SMILES
CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO
InChI Key
UMMADZJLZAPZAW-XOWPVRJPSA-N
InChI
InChI=1S/C21H36O5.C4H11NO3/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;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19-,21+;/m1./s1
Names and Synonyms
- Carboprost Tromethamine Common Name
- Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9α,11α,13E,15S)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (5Z,9α,11α,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate (salt) Synonym
- Carboprost tromethamine Synonym
- Prostinfenem Synonym
- Hemabate Synonym
- Prostodin Synonym
- U 32921E Synonym
- Carboprost trometamol Synonym
- Carboprost tromethamine Salt Synonym
- Prostin 15M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.65 g/mol | CAS Common Chemistry |
| 489.65000000000026 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)(C)CCCCC.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C21H36O5.C4H11NO3/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;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19-,21+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UMMADZJLZAPZAW-XOWPVRJPSA-N | CAS Common Chemistry |
| Name | Carboprost tromethamine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 184.7 Ų | RDKit |
| LogP | 1.0938000000000005 | RDKit |
| 1.0938 | RDKit | |
| Molar Refractivity | 130.93600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 489.3301674639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 489.65 g/mol. Edit any field — others recompute live.
