Cryptophycin-29
PubChem CID: 10371754
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cryptophycin 29, Cryptophycin-29, (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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, (3S,10R,13E,16S)-10-((3-chloro-4-methoxyphenyl)methyl)-3-(2-methylpropyl)-16-((2R,3E)-4-phenylbut-3-en-2-yl)-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-((E,2R)-4-phenylbut-3-en-2-yl)-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-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, (3S,10R,13Z,16S)-10-((3-chloro-4-methoxyphenyl)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, (3S,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)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, CHEBI:227840, DTXSID901307771 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C34H41ClN2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFXOMGLTDWTPTP-SEZBCZDQSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Cryptophycin-29 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.26 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 624.26 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 625.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.793522581818183 |
| Inchi | InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1 |
| Smiles | C[C@H](/C=C/C1=CC=CC=C1)[C@@H]2C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O2)CC(C)C)CC3=CC(=C(C=C3)OC)Cl |
| 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