1-[(3S,8S,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-3,4-dimethylpent-2-enoate
PubChem CID: 5315901
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(3S,8S,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C37H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGYDVYMQYWRILT-VNQFYJJGSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -1.975 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.978 |
| Compound Name | 1-[(3S,8S,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.419020466666669 |
| Inchi | InChI=1S/C37H50O8/c1-23(2)24(3)20-32(40)44-25(4)35(41)18-19-37(43)34(35,6)30(45-31(39)13-12-26-10-8-7-9-11-26)22-29-33(5)16-15-28(38)21-27(33)14-17-36(29,37)42/h7-14,20,23,25,28-30,38,41-43H,15-19,21-22H2,1-6H3/b13-12+,24-20+/t25?,28-,29?,30+,33-,34+,35+,36-,37+/m0/s1 |
| Smiles | CC(C)/C(=C/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients