(1S,3R,5S,7R,8R,9S,10S,11S,13S,14R,17R)-17-(furan-3-yl)-1,3,7,11-tetrahydroxy-10-(hydroxymethyl)-4,4,8,13-tetramethyl-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
PubChem CID: 56950353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,5S,7R,8R,9S,10S,11S,13S,14R,17R)-17-(furan-3-yl)-1,3,7,11-tetrahydroxy-10-(hydroxymethyl)-4,4,8,13-tetramethyl-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKAHKAURHUFAEG-IDGKXHMTSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.637 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.928 |
| Compound Name | (1S,3R,5S,7R,8R,9S,10S,11S,13S,14R,17R)-17-(furan-3-yl)-1,3,7,11-tetrahydroxy-10-(hydroxymethyl)-4,4,8,13-tetramethyl-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5953358121212133 |
| Inchi | InChI=1S/C26H38O7/c1-23(2)17-8-19(31)25(4)21-15(28)7-14(13-5-6-33-11-13)24(21,3)10-16(29)22(25)26(17,12-27)20(32)9-18(23)30/h5-6,11,14,16-22,27,29-32H,7-10,12H2,1-4H3/t14-,16-,17-,18+,19+,20-,21+,22-,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]([C@H]3[C@]([C@@H]1C(=O)C[C@H]2C4=COC=C4)([C@@H](C[C@@H]5[C@@]3([C@H](C[C@H](C5(C)C)O)O)CO)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients