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Doxo-Emch
CAS: 151038-96-9 | C37H42N4O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151038-96-9
Molecular Formula:
C37H42N4O13
Molecular Mass:
750.76 g/mol
Names and Synonyms:
Doxo-Emch
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, 2-[1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, [1-[4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide, (2S-cis)-
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, [1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide
DOXO-EMCH
Doxorubicin-EMCH
Identifiers:
SMILES:
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CO)=NN=C(O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI:
InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/t17-,20-,22-,27-,32+,37-/m0/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 | 750.76 g/mol | CAS Common Chemistry |
| 750.7580000000003 g/mol | RDKit | |
| 750.2748374040001 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=NNC(=O)CCCCCN5C(=O)C=CC5=O)CO)CC4OC6OC(C)C(O)C(N)C6 | CAS Common Chemistry |
| InChI | InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/t17-,20-,22-,27-,32+,37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBMJQRLIQQTJLR-FRTGXRTISA-N | CAS Common Chemistry |
| Name | DOXO-EMCH | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 271.33000000000004 Ų | RDKit |
| LogP | 1.2301000000000002 | RDKit |
| Molar Refractivity | 188.57419999999968 | RDKit |
