3(R)-Deoxyharringtonine
PubChem CID: 56840949
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| Compound Synonyms | 3(R)-Deoxyharringtonine, NSC 142196, Cephalotaxine, 4-methyl-, 2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))-, Cephalotaxine, 4-methyl-2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))- |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-O-[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(3-methylbutyl)butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C28H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRCBXHDQHPUVHW-KBXBIZAPSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.163 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.955 |
| Compound Name | 3(R)-Deoxyharringtonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 515.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 515.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 515.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6685386000000033 |
| Inchi | InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25?,27?,28+/m1/s1 |
| Smiles | CC(C)CC[C@](CC(=O)OC)(C(=O)OC1[C@H]2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients