Isoadenolin D
PubChem CID: 56683362
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| Compound Synonyms | isoadenolin D, (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one, (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, CHEMBL1802169 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C22H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJMGRTQORMIETN-QVGZGZCOSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.83 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.794 |
| Compound Name | Isoadenolin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.103637200000002 |
| Inchi | InChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,17-,18-,20-,21+,22+/m0/s1 |
| Smiles | CC1(CCC[C@@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)[C@@H](C5=O)COC)O)(O[C@@H]3OC)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients