[(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163194468
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C29H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHEGDZJYISHSNW-FFVARVJKSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.264 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.089 |
| Compound Name | [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.993716800000001 |
| Inchi | InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-23(36-17(3)30)22(32)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@H](C[C@]34C)O)OC(=O)C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients