Cryptophycin 16
PubChem CID: 10604177
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| Compound Synonyms | Cryptophycin-16, Cryptophycin 16, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,10R,13E,16S)-10-((3-chloro-4-methoxyphenyl)methyl)-3-(2-methylpropyl)-16-((1S)-1-((2R,3R)-3-phenyloxiran-2-yl)ethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,6R,10R,13E,16S)-10-((3-chloro-4-hydroxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-((1S)-1-((2R,3R)-3-phenyloxiran-2-yl)ethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEBI:211110, DTXSID101046676, 169181-93-5 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C34H41ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPWBUGOVDPESSU-RNGXCZKDSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.418 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.966 |
| Compound Name | Cryptophycin 16 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.5321315333333345 |
| Inchi | InChI=1S/C34H41ClN2O8/c1-19(2)15-28-34(42)43-27(21(4)30-31(45-30)23-9-6-5-7-10-23)11-8-12-29(39)37-25(17-22-13-14-26(38)24(35)16-22)32(40)36-18-20(3)33(41)44-28/h5-10,12-14,16,19-21,25,27-28,30-31,38H,11,15,17-18H2,1-4H3,(H,36,40)(H,37,39)/b12-8+/t20-,21+,25-,27+,28+,30-,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@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)O)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