(1R,2S,4S,5R,6S,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-6-(methoxymethyl)-12-methyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 145955467
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| Compound Synonyms | CHEMBL4167539 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5R,6S,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-6-(methoxymethyl)-12-methyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUSHCDUXXOVFPT-WBGLDUSGSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.087 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.23 |
| Compound Name | (1R,2S,4S,5R,6S,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-6-(methoxymethyl)-12-methyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1157698000000016 |
| Inchi | InChI=1S/C21H32O8/c1-18(8-22)4-3-5-19-9-29-21(27,17(26)14(18)19)20-12(19)6-11(23)13(16(20)25)10(7-28-2)15(20)24/h10-14,16-17,22-23,25-27H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,16-,17+,18+,19-,20+,21+/m1/s1 |
| Smiles | C[C@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C[C@@H]([C@H]([C@H]4O)[C@H](C5=O)COC)O)(OC3)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients