(1R,2S,4S,5R,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 145952362
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| Compound Synonyms | CHEMBL4175072 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4S,5R,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOVRYKYVZQRRGY-QDQWCKSISA-N |
| Fcsp3 | 0.85 |
| Logs | -3.146 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.221 |
| Compound Name | (1R,2S,4S,5R,8R,9R,10S,11R,12R,18R)-4,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4145094000000002 |
| Inchi | InChI=1S/C20H28O7/c1-9-12-10(22)6-11-18-5-3-4-17(2,7-21)13(18)16(25)20(26,27-8-18)19(11,14(9)23)15(12)24/h10-13,15-16,21-22,24-26H,1,3-8H2,2H3/t10-,11-,12+,13+,15+,16-,17-,18+,19-,20-/m0/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(=C)C5=O)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