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Molecule
Nemorubicin
CAS: 108852-90-0 · C32H37NO13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108852-90-0
- Molecular Formula
- C32H37NO13
- Molecular Mass
- 643.64 g/mol
Identifiers
CAS Registry Number
108852-90-0
SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1
InChI Key
CTMCWCONSULRHO-UHQPFXKFSA-N
InChI
InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
Names and Synonyms
- Nemorubicin Synonym
- 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)- Synonym
- 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-(2-methoxy-4-morpholinyl)-α-L-lyxo-hexopyranosyl]oxy]-, [8S-[8α,10α(R*)]]- Synonym
- 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)- Synonym
- (8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione Synonym
- FCE 23762 Synonym
- (1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-[(S)-2-methoxymorpholino]-α-L-lyxo-hexopyranoside Synonym
- Nemorubicin Synonym
- DMM Dox Synonym
- PNU 152243 Synonym
- MMRDX Synonym
- Methoxymorpholinyldoxorubicin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 643.64 g/mol | CAS Common Chemistry |
| 643.6420000000004 g/mol | RDKit | |
| 643.642 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)CO)CC4OC5OC(C)C(O)C(N6CCOC(OC)C6)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTMCWCONSULRHO-UHQPFXKFSA-N | CAS Common Chemistry |
| Name | Nemorubicin | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 201.74999999999997 Ų | RDKit |
| 201.75 Ų | RDKit | |
| 201.52 Ų | chempirical lib | |
| LogP | 0.3472999999999998 | RDKit |
| 0.3473 | RDKit | |
| Molar Refractivity | 155.8889999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5312 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 643.2264902439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 643.64 g/mol. Edit any field — others recompute live.
