Cryptophycin 17
PubChem CID: 10699160
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| Compound Synonyms | Cryptophycin-17, Cryptophycin 17, CHEBI:215968, DTXSID301101339, 171674-91-2, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, Cyclo[(2R)-2-methyl-I(2)-alanyl-(2S)-2-hydroxy-4-methylpentanoyl-(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenyl-2,7-octadienoyl-3-chloro-D-tyrosyl] |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C34H41ClN2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUZKJXAKKMKMBV-VPXKJLAISA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.48 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.152 |
| Compound Name | Cryptophycin 17 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.26 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 625.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.010722581818182 |
| Inchi | InChI=1S/C34H41ClN2O7/c1-21(2)17-30-34(42)43-29(22(3)13-14-24-9-6-5-7-10-24)11-8-12-31(39)37-27(19-25-15-16-28(38)26(35)18-25)32(40)36-20-23(4)33(41)44-30/h5-10,12-16,18,21-23,27,29-30,38H,11,17,19-20H2,1-4H3,(H,36,40)(H,37,39)/b12-8+,14-13+/t22-,23-,27-,29+,30+/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@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)O)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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