methyl (2R,3S,6Z,8S,9R,15R)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
PubChem CID: 21637217
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| Topological Polar Surface Area | 89.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3S,6Z,8S,9R,15R)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOCIQYRCMKIGGP-GJOYPMKTSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.042 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.371 |
| Compound Name | methyl (2R,3S,6Z,8S,9R,15R)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 415.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.250546533333335 |
| Inchi | InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/b15-8-/t13-,16+,19+,20-,21+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3[C@@H](/C(=C/[C@@H]1O)/C(=O)O3)N(C)C)C(=C)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients