Cryptophycin F
PubChem CID: 9985876
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| Compound Synonyms | Cryptophycin F, methyl (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate, methyl (2R)-3-(((2R)-3-(3-chloro-4-methoxyphenyl)-2-(((E)-4-((2S,3R,4R,5S)-4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-enoyl)amino)propanoyl)amino)-2-methylpropanoate, methyl (2R)-3-(((2S)-3-(3-chloro-4-methoxyphenyl)-2-(((E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl)amino)propanoyl)amino)-2-methylpropanoate, methyl (2R)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-3-methyl-5-phenyloxolan-2-yl]but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate, CHEBI:213853, Cryptophycin F methyl ester, Cryptophycin 6 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H39ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIMVAIVZDDHRDJ-ZTTOAXQJSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -3.91 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.441 |
| Compound Name | Cryptophycin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.239 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.239 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 591.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.10981156585366 |
| Inchi | InChI=1S/C30H39ClN2O8/c1-18(30(39)41-4)17-32-29(38)23(16-20-13-14-25(40-3)22(31)15-20)33-26(35)12-8-11-24(34)19(2)27(36)28(37)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,34,36-37H,11,16-17H2,1-4H3,(H,32,38)(H,33,35)/b12-8+/t18-,19+,23+,24+,27-,28+/m1/s1 |
| Smiles | C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]([C@H](C2=CC=CC=C2)O)O)O)C(=O)OC |
| Nring | 2.0 |
| 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