(1R,2S,5S,8R,9R,10S,11R,15S,16R,18R)-16-ethoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 73353584
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| Compound Synonyms | CHEMBL2407383 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,8R,9R,10S,11R,15S,16R,18R)-16-ethoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEINIYPVMZSXKB-UCMBFLOESA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.993 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.156 |
| Compound Name | (1R,2S,5S,8R,9R,10S,11R,15S,16R,18R)-16-ethoxy-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5304442000000007 |
| Inchi | InChI=1S/C22H32O7/c1-5-28-18-20-12-7-6-11-10(2)15(24)21(12,16(11)25)22(27,29-18)17(26)14(20)19(3,4)9-8-13(20)23/h11-14,16-18,23,25-27H,2,5-9H2,1,3-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22-/m0/s1 |
| Smiles | CCO[C@H]1[C@]23[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@](O1)([C@H]([C@@H]2C(CC[C@@H]3O)(C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients