Cryptophycin 40
PubChem CID: 10699331
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| Compound Synonyms | Cryptophycin 40, Cryptophycin-40, CHEBI:224516, DTXSID201046500, 168482-41-5, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C34H41ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQLHQIPWEIVGRR-IPGIDAFISA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.535 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.644 |
| Compound Name | Cryptophycin 40 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.255 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.255 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 641.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.396831533333334 |
| Inchi | InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31-/m1/s1 |
| Smiles | C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)C[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients