Xerophilusin V
PubChem CID: 44445728
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| Compound Synonyms | XEROPHILUSIN V, (1S,2S,5S,7R,8R,9R,10S,11R,12R,15R,18R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-7,9,10,15,18-pentol, (1S,2S,5S,7R,8R,9R,10S,11R,12R,15R,18R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol, CHEMBL402050, 950181-60-9 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,5S,7R,8R,9R,10S,11R,12R,15R,18R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C20H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVUNNAVCBNLWTO-CBBBKAKZSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.412 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.249 |
| Compound Name | Xerophilusin V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1309086000000006 |
| Inchi | InChI=1S/C20H30O7/c1-9-10-3-4-11-18-8-27-20(26,19(11,14(9)23)15(10)24)16(25)13(18)17(2,7-21)6-5-12(18)22/h10-16,21-26H,1,3-8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-/m0/s1 |
| Smiles | C[C@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients