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Tanespimycin
CAS: 75747-14-7 | C31H43N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75747-14-7
Molecular Formula:
C31H43N3O8
Molecular Mass:
585.70 g/mol
Names and Synonyms:
Tanespimycin
Geldanamycin, 17-demethoxy-17-(2-propenylamino)-
2-Azabicyclo[16.3.1]docosane, geldanamycin deriv.
17-Demethoxy-17-(2-propenylamino)geldanamycin
CP 127374
17-(Allylamino)-17-demethoxygeldanamycin
NSC 330507
17-(Allylamino)geldanamycin
17-Demethoxy-17-allylaminogeldanamycin
17AAG
KOS 953
Tanespimycin
17-(Allylamino)-17-desmethylgeldanamycin
BMS 722782
17-N-Allylamino-17-demethoxygeldanamycin
17-Allylaminodemethoxygeldanamycin
A 8476
Identifiers:
SMILES:
C=CCNC1=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:
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 585.70 g/mol | CAS Common Chemistry |
| 585.6980000000002 g/mol | RDKit | |
| 585.305015336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tanespimycin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(=CC(C)C(O)C(OC)CC(C)CC=2C(=O)C(=CC(=O)C2NCC=C)NC(=O)C(=CC=CC1OC)C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYUNIORJHRXIBJ-TXHRRWQRSA-N | CAS Common Chemistry |
| Name | Tanespimycin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.76 Ų | RDKit |
| LogP | 3.791970000000002 | RDKit |
| Molar Refractivity | 160.4317999999998 | RDKit |
