(1S,6S,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
PubChem CID: 46883442
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| Compound Synonyms | CHEMBL1079358 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,6S,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEIZFHXFUBNIFJ-DAYWUOASSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.266 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.206 |
| Compound Name | (1S,6S,7R,8S,11S,12R,13S,14S,16S,18R)-6,11,14,18-tetrahydroxy-8-(hydroxymethyl)-8-methyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4318032000000003 |
| Inchi | InChI=1S/C20H28O8/c1-8-9-5-10(22)12-19(6-9,14(8)24)16(26)28-17-20(12)11(23)3-4-18(2,7-21)13(20)15(25)27-17/h9-15,17,21-25H,1,3-7H2,2H3/t9-,10+,11+,12-,13-,14-,15+,17?,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]([C@@]23[C@@H]1[C@H](OC2OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients