(2S,4aR,4bR,6aS,8R,10aS,12aR)-1,1,4a,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,6,7,9,10,12,12a-decahydro-2H-chrysen-2-ol
PubChem CID: 10550385
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL464990 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4aR,4bR,6aS,8R,10aS,12aR)-1,1,4a,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,6,7,9,10,12,12a-decahydro-2H-chrysen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.4 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEGDEEHTHQAKNP-QRZRKQLPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.811 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.742 |
| Compound Name | (2S,4aR,4bR,6aS,8R,10aS,12aR)-1,1,4a,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,6,7,9,10,12,12a-decahydro-2H-chrysen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.1782198 |
| Inchi | InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=CCC[C@@]1(CC[C@@]2(C3=CC[C@@H]4[C@@]([C@H]3CC[C@]2(C1)C)(CC[C@@H](C4(C)C)O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Dugdhik Euphorbia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Euphorbia Aellenii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Amygdaloides (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Armena (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Atoto (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Balsamifera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Barnhartii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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