methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate
PubChem CID: 71725619
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| Compound Synonyms | CHEMBL2386702 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C27H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCPYGLZZONLPAF-YTVANOEUSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.181 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.59 |
| Compound Name | methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.412164200000002 |
| Inchi | InChI=1S/C27H38O10/c1-13-17(11-21(32)34-8)19(31)12-18-22(13)23(36-15(3)29)24(37-16(4)30)27(33)25(5,6)10-9-20(26(18,27)7)35-14(2)28/h18,20,22-24,33H,9-12H2,1-8H3/t18-,20-,22-,23+,24-,26-,27+/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2[C@H]1[C@H]([C@@H]([C@@]3([C@@]2([C@H](CCC3(C)C)OC(=O)C)C)O)OC(=O)C)OC(=O)C)CC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:npass_chem_all