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Molecule
Geldanamycin
CAS: 30562-34-6 · C29H40N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30562-34-6
- Molecular Formula
- C29H40N2O9
- Molecular Mass
- 560.64 g/mol
Identifiers
CAS Registry Number
30562-34-6
SMILES
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(C)[C@H](OC(=N)O)[C@@H](OC)/C=CC=C(/C)C(O)=NC(=CC1=O)C2=O
InChI Key
QTQAWLPCGQOSGP-KSRBKZBZSA-N
InChI
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
Names and Synonyms
- Geldanamycin Synonym
- Geldanamycin Synonym
- 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, 9-carbamate Synonym
- 2-Azabicyclo[16.3.1]docosane, geldanamycin deriv. Synonym
- 2-Azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione, 9-[(aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-, [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]- Synonym
- [8S-(4E,6Z,8R*,9R*,10E,12R*,13S*,14R*,16S*)]-9-[(Aminocarbonyl)oxy]-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-4,6,10,18,21-pentaene-3,20,22-trione Synonym
- NSC 122750 Synonym
- NSC 212518 Synonym
- (+)-Geldanamycin Synonym
- (8S,9S,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 560.64 g/mol | CAS Common Chemistry |
| 560.6440000000002 g/mol | RDKit | |
| 560.644 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Geldanamycin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(=CC(C)C(O)C(OC)CC(C)CC=2C(=O)C(=CC(=O)C2OC)NC(=O)C(=CC=CC1OC)C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QTQAWLPCGQOSGP-KSRBKZBZSA-N | CAS Common Chemistry |
| Melting Point | 252-255 °C | CAS Common Chemistry |
| Name | Geldanamycin | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.96 Ų | RDKit |
| 156.11 Ų | chempirical lib | |
| LogP | 3.662770000000002 | RDKit |
| 3.6628 | RDKit | |
| Molar Refractivity | 149.24109999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 560.27338086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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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 = 560.64 g/mol. Edit any field — others recompute live.
