[(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162847448
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C32H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCJOXAMAXWKXSP-MYFGCQQJSA-N |
| Fcsp3 | 0.84375 |
| Logs | -2.712 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.36 |
| Compound Name | [(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.772843800000003 |
| Inchi | InChI=1S/C32H50O3/c1-20(2)17-23-18-22(19-34-23)24-11-15-32(8)26-9-10-27-29(4,5)28(35-21(3)33)13-14-30(27,6)25(26)12-16-31(24,32)7/h9,17,22-25,27-28H,10-16,18-19H2,1-8H3/t22-,23+,24+,25+,27+,28+,30-,31+,32-/m1/s1 |
| Smiles | CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Source_db:cmaup_ingredients