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Eritoran
CAS: 185955-34-4 | C66H126N2O19P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
185955-34-4
Molecular Formula:
C66H126N2O19P2
Molecular Mass:
1313.68 g/mol
Names and Synonyms:
Eritoran
α-D-Glucopyranose, 3-O-decyl-2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[[(11Z)-1-oxo-11-octadecen-1-yl]amino]-4-O-phosphono-β-D-glucopyranosyl]-2-[(1,3-dioxotetradecyl)amino]-, 1-(dihydrogen phosphate)
α-D-Glucopyranose, 3-O-decyl-2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[[(11Z)-1-oxo-11-octadecenyl]amino]-4-O-phosphono-β-D-glucopyranosyl]-2-[(1,3-dioxotetradecyl)amino]-, 1-(dihydrogen phosphate)
Eritoran
Identifiers:
SMILES:
CCCCCC/C=CCCCCCCCCCC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChI:
InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/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 | 1313.68 g/mol | CAS Common Chemistry |
| 1313.6769999999988 g/mol | RDKit | |
| 1312.8430030719999 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(OC(COC2OC(COC)C(OP(=O)(O)O)C(OCCC(OC)CCCCCCC)C2NC(=O)CCCCCCCCCC=CCCCCCC)C(O)C1OCCCCCCCCCC)OP(=O)(O)O)CC(=O)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPSMYQFMCXXNPC-MFCPCZTFSA-N | CAS Common Chemistry |
| Name | Eritoran | CAS Common Chemistry |
| Heavy Atom Count | 89 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 59 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 300.61 Ų | RDKit |
| LogP | 15.291799999999967 | RDKit |
| Molar Refractivity | 350.7066000000006 | RDKit |
