Cryptophycin B
PubChem CID: 5468424
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cryptophycin B, Cryptophycin 2, (3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)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,6R,10R,13E,16S)-10-((4-Methoxyphenyl)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,6R,10R,13Z,16S)-10-((4-methoxyphenyl)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,6R,10R,13Z,16S)-10-[(4-methoxyphenyl)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, NSC670038, CHEMBL1975251, ANTINEOPLASTIC-D670038, CHEBI:202868, DTXSID101333780, NSC-670038 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)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 | 5.5 |
| Molecular Formula | C35H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFGZFQNBPSCWPN-FOLMERSESA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -5.396 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.032 |
| Compound Name | Cryptophycin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.31 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.150539933333334 |
| Inchi | InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+/t22-,23+,27-,28+,29+,31-,32-/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)OC |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all