[(3S,5R,8R,9R,10R,13R,14R)-17-[(2S,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 11799642
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5R,8R,9R,10R,13R,14R)-17-[(2S,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVDGNOQUKHVJSM-VTMWLNOISA-N |
| Fcsp3 | 0.96875 |
| Logs | -5.157 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.178 |
| Compound Name | [(3S,5R,8R,9R,10R,13R,14R)-17-[(2S,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.685836000000002 |
| Inchi | InChI=1S/C32H54O4/c1-20(33)35-26-15-16-29(6)23(27(26,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-14-25(34)28(4,5)36-32/h21-26,34H,10-19H2,1-9H3/t21-,22?,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@@H](C(O5)(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients