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Molecule
Aclarubicin
CAS: 57576-44-0 · C42H53NO15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57576-44-0
- Molecular Formula
- C42H53NO15
- Molecular Mass
- 811.88 g/mol
Identifiers
CAS Registry Number
57576-44-0
SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChI Key
USZYSDMBJDPRIF-SVEJIMAYSA-N
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
Names and Synonyms
- Aclarubicin Common Name
- 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)- Synonym
- 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1α,2β,4β)]- Synonym
- Aclacinomycin A Synonym
- Antibiotic MA 144A1 Synonym
- Aclarubicin Synonym
- NSC 208734 Synonym
- Antibiotic 77-3082A Synonym
- Antibiotic 3082A Synonym
- Aclacur Synonym
- Jaclacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 811.88 g/mol | CAS Common Chemistry |
| 811.8780000000002 g/mol | RDKit | |
| 811.878 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=C4C(=CC13)C(C(=O)OC)C(O)(CC)CC4OC5OC(C)C(OC6OC(C)C(OC7OC(C(=O)CC7)C)C(O)C6)C(N(C)C)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USZYSDMBJDPRIF-SVEJIMAYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C (decomp) | CAS Common Chemistry |
| Name | Aclarubicin | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 217.04999999999998 Ų | RDKit |
| 217.05 Ų | RDKit | |
| 216.82 Ų | chempirical lib | |
| LogP | 3.157700000000002 | RDKit |
| 3.1577 | RDKit | |
| Molar Refractivity | 201.22719999999944 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 811.3415199960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 811.88 g/mol. Edit any field — others recompute live.
