24-Methylenecholest-4-ene-3beta,6beta-diol
PubChem CID: 11486817
Connections displayed (default: 10).
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| Compound Synonyms | 24-methylenecholest-4-ene-3beta,6beta-diol, CHEMBL479912 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTLJJZSYTBKDHR-JOCBKWKSSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.29 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.169 |
| Compound Name | 24-Methylenecholest-4-ene-3beta,6beta-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.724078800000001 |
| Inchi | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17,19-24,26,29-30H,3,7-14,16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24+,26-,27-,28-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
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FOUND_INto/from Aframomum Alboviolaceum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Aframomum Amaniense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Aframomum Daniellin (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Aframomum Sulcatum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Albertisia Papuana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ammannia Multiflora (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Cardiocrinum Giganteum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
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FOUND_INto/from Pongamia Glabra (Plant) Rel Props:Reference: - 138. Outgoing r'ship
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FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Reference: - 168. Outgoing r'ship
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FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Reference: - 173. Outgoing r'ship
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FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference: - 178. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference: - 179. Outgoing r'ship
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FOUND_INto/from Trichosanthes Wallichiana (Plant) Rel Props:Reference: - 181. Outgoing r'ship
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