(5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID: 162849376
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNBXFMZRLMUARI-VZKLOPJISA-N |
| Fcsp3 | 0.967741935483871 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.256974800000002 |
| Inchi | InChI=1S/C31H52O3/c1-25(2)22-12-19-30(8)27(5)15-10-21(29(7)17-14-24(34-29)26(3,4)33)20(27)11-18-31(30,9)28(22,6)16-13-23(25)32/h20-22,24,33H,10-19H2,1-9H3/t20-,21+,22+,24-,27-,28+,29+,30+,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@]3([C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachniodes Mutica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flueggea Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasione Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Jurinea Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Machilus Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mycetia Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pilocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psiadia Anchusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:cmaup_ingredients