(3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione
PubChem CID: 162924193
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRGRBSUIYSKSGN-ZTQYRXBVSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.056 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.853 |
| Compound Name | (3S,8S,9R,10R,13R,14S,17S)-3-hydroxy-17-[(2R,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-11,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5676944000000015 |
| Inchi | InChI=1S/C27H40O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-20,24-25,28-29H,5,7-14H2,1-4H3/t15-,16-,18-,19-,20-,24+,25-,26-,27+/m0/s1 |
| Smiles | C[C@@H](CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@@H]2[C@]1(CC(=O)[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients