Cryptophycin 26
PubChem CID: 10794404
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| Compound Synonyms | Cryptophycin 26, Cryptophycin-26, 168482-38-0, SCHEMBL22732700, CHEBI:209273, DTXSID501046078, (3S,6R,10R,14R)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-[(E,2S,3R)-2-hydroxy-3-methyl-5-phenylpent-4-enyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclotetradecane-2,5,9,12-tetrone |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6R,10R,14R)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-[(E,2S,3R)-2-hydroxy-3-methyl-5-phenylpent-4-enyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclotetradecane-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C35H45ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVTODUXHSHCQOJ-VYCCHRMBSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -5.025 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.921 |
| Compound Name | Cryptophycin 26 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.286 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.286 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 657.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.504908278260871 |
| Inchi | InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-26(18-29(39)22(3)11-12-24-9-7-6-8-10-24)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-30(44-5)27(36)16-25/h6-14,16,21-23,26,28-29,31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,29+,31+/m1/s1 |
| Smiles | C[C@@H]1CNC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)C[C@@H]([C@H](C)/C=C/C2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl |
| Nring | 3.0 |
| 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