[(1R,2S,4S,5R,7R,8S,9R,10S,11R,12R)-4,7,9,10-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 145955998
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| Compound Synonyms | CHEMBL4169429 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,5R,7R,8S,9R,10S,11R,12R)-4,7,9,10-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBMVTROXVMXGAN-NLSTYEHQSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.681 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.193 |
| Compound Name | [(1R,2S,4S,5R,7R,8S,9R,10S,11R,12R)-4,7,9,10-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.1368442 |
| Inchi | InChI=1S/C22H32O7/c1-11-13-8-21(17(11)25)15(7-14(13)24)20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(21,27)29-10-20/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)C |
| 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