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Molecule
Valrubicin
CAS: 56124-62-0 · C34H36F3NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56124-62-0
- Molecular Formula
- C34H36F3NO13
- Molecular Mass
- 723.65 g/mol
Identifiers
CAS Registry Number
56124-62-0
SMILES
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N=C(O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChI Key
ZOCKGBMQLCSHFP-KQRAQHLDSA-N
InChI
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1
Names and Synonyms
- Valrubicin Synonym
- Pentanoic acid, 2-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester Synonym
- Pentanoic acid, 2-[1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester, (2S-cis)- Synonym
- Pentanoic acid, 2-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester Synonym
- AD 32 Synonym
- Antibiotic AD 32 Synonym
- N-Trifluoroacetyladriamycin 14-valerate Synonym
- NSC 246131 Synonym
- N-Trifluoroacetyldoxorubicin 14-valerate Synonym
- Valrubicin Synonym
- Valstar Synonym
- Trifluoroacetyladriamycin 14-valerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 723.65 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)COC(=O)CCCC)CC4OC5OC(C)C(O)C(NC(=O)C(F)(F)F)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOCKGBMQLCSHFP-KQRAQHLDSA-N | CAS Common Chemistry |
| Name | Valrubicin | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 218.70999999999998 Ų | RDKit |
| 218.71 Ų | RDKit | |
| LogP | 3.302500000000002 | RDKit |
| 3.3025 | RDKit | |
| Molar Refractivity | 167.0839999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 723.213874872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 723.65 g/mol. Edit any field — others recompute live.
