(E)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enoic acid
PubChem CID: 56587937
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAAHGDDRPFMNOB-FJUHTNLGSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.505 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.549 |
| Compound Name | (E)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3802906 |
| Inchi | InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h4,14-20,22,25-27H,5-12H2,1-3H3,(H,28,29)/b13-4+/t14-,15+,16+,17-,18-,19+,20-,22-,23-,24+/m0/s1 |
| Smiles | C/C(=C\CC(=O)O)/[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients