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Molecule
Amrubicin
CAS: 110267-81-7 · C25H25NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110267-81-7
- Molecular Formula
- C25H25NO9
- Molecular Mass
- 483.47 g/mol
Identifiers
CAS Registry Number
110267-81-7
SMILES
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChI Key
VJZITPJGSQKZMX-XDPRQOKASA-N
InChI
InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
Names and Synonyms
- Amrubicin Common Name
- 5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, (7S,9S)- Synonym
- 5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, (7S-cis)- Synonym
- (7S,9S)-9-Acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-naphthacenedione Synonym
- Amrubicin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.47 g/mol | CAS Common Chemistry |
| 483.47300000000024 g/mol | RDKit | |
| 483.473 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(O)=C4C(=C(O)C13)CC(N)(C(=O)C)CC4OC5OCC(O)C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJZITPJGSQKZMX-XDPRQOKASA-N | CAS Common Chemistry |
| Name | Amrubicin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 176.60999999999999 Ų | RDKit |
| 176.61 Ų | RDKit | |
| LogP | 0.6317999999999996 | RDKit |
| 0.6318 | RDKit | |
| Molar Refractivity | 119.19560000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 483.1529313799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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.
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MW = 483.47 g/mol. Edit any field — others recompute live.
