[(1S,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 5322120
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNAJZYMCKHMPRN-RLMFVBPZSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1S,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2270612000000005 |
| Inchi | InChI=1S/C22H36O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-19,23,25H,5-11,13-14H2,1-4H3/t17-,18-,19+,20+,21-,22?/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)[C@H](CO)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dysoxylum Gobara (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dysoxylum Gotadhora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Reference: