ANSAMITOCIN P-3 CAS#: 66547-09-9(66584-72-3); ChemWhat Code: 101398
Identification
| Product Name | ANSAMITOCIN P-3 |
| IUPAC Name | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] butanoate |
| Molecular Structure |  |
| CAS Registry Number | 66547-09-9(66584-72-3) |
| EINECS Number | No data available |
| MDL Number | MFCD00274586 |
| Beilstein Registry Number | No data available |
| Synonyms | (3E,5E,7R,84S)-12c-butyryloxy-14-chloro-10t,11c-epoxy-84-hydroxy-15,7r-dimethoxy-3,9c,11t,15-tetramethyl-(84r‘H,86c‘H)-15-aza-1(1,3)-benzena-8(4,6)-[1,3]oxazinana-cyclopentadecaphane-3,5-diene-82,14-dione,?O3-butyryl-maytansinol, C-15003 P-3′,Ansamitocin P-3′, antibiotic C-15003-P-3′, ansamitocin-P-3′ |
| Molecular Formula | C32H43ClN2O9 |
| Molecular Weight | 635.14 |
| InChI | InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28-,31+,32+/m1/s1 |
| InChI Key | OPQNCARIZFLNLF-KUDLRRJMSA-N |
| Canonical SMILES | C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White to almost white powder |
| Boiling Point | 837.6±65.0 °C(Predicted) |
| Melting Point, °C | Comment (Melting Point) |
| 182 – 185 | Decomposition |
| Type (Optical Rotatory Power) | Concentration (Optical Rotatory Power) | Solvent (Optical Rotatory Power) | Optical Rotatory Power, deg | Wavelength (Optical Rotatory Power), nm |
| [alpha] | 0.11 g/100ml | CHCl3 | -134 | 589 |
Spectra
| Description (NMR Spectroscopy) |
| Spectrum |
| Description (IR Spectroscopy) |
| Spectrum |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With dmap; dicyclohexyl-carbodiimide In dichloromethane for 1h; Ambient temperature; | 54.2% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| SDS | English Version |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
Source: European Chemicals Agency (ECHA)
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License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD 3500/g |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 635.154 |
| logP | 4.051 |
| HBA | 10 |
| HBD | 2 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 136.16 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Ansamitomicin P-3 is an ansamacrolide and maytansine analogue originally isolated from the Ethiopian shrub Maytenus serrata with antineoplastic activity. |
| Ansamitomicin P-3 binds to tubulin at the maytansine-binding site, thereby inhibiting microtubule assembly, inducing microtubule disassembly, and disrupting mitosis. |
Buy Reagent | |
| Sigma-Aldrich A2836 | 1mg, 90% |
| ChemWhat 101398 | 1g, 5g, 98% |
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Approved Manufacturers | |
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