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Doripenem
CAS: 148016-81-3 | C15H24N4O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148016-81-3
Molecular Formula:
C15H24N4O6S2
Molecular Mass:
420.51 g/mol
Names and Synonyms:
Doripenem
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)-
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, [4R-[3(3S*,5S*),4α,5β,6β(R*)]]-
(4R,5S,6S)-3-[[(3S,5S)-5-[[(Aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
S 4661
Doripenem
Doribax
Finibax
Identifiers:
SMILES:
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChI:
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/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 | 420.51 g/mol | CAS Common Chemistry |
| 420.5130000000002 g/mol | RDKit | |
| 420.11372648799994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(SC2CNC(CNS(=O)(=O)N)C2)C(C)C3N1C(=O)C3C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVAACINZEOAHHE-VFZPANTDSA-N | CAS Common Chemistry |
| Name | Doripenem | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.06 Ų | RDKit |
| LogP | -1.6030999999999969 | RDKit |
| Molar Refractivity | 98.52720000000002 | RDKit |
