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)-2-methylbut-2-enoate
PubChem CID: 5315910
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| 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)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIRVOPAJVIIDPB-GZTWAVAHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.696 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.577 |
| 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)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.6793748139534905 |
| Inchi | InChI=1S/C35H46O8/c1-6-22(2)30(38)42-23(3)33(39)18-19-35(41)32(33,5)28(43-29(37)13-12-24-10-8-7-9-11-24)21-27-31(4)16-15-26(36)20-25(31)14-17-34(27,35)40/h6-14,23,26-28,36,39-41H,15-21H2,1-5H3/b13-12+,22-6+/t23?,26-,27?,28+,31-,32+,33+,34-,35+/m0/s1 |
| Smiles | C/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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients