Salaspermic acid methyl ester
PubChem CID: 44559600
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| Compound Synonyms | Salaspermic acid methyl ester, CHEMBL485815 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZFRCCHTCLKPLT-ZCLXEWIESA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -5.351 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.24 |
| Compound Name | Salaspermic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.488569400000002 |
| Inchi | InChI=1S/C31H50O4/c1-20-30-10-8-21-27(4,22(30)9-11-31(20,33)35-19-30)15-17-29(6)23-18-26(3,24(32)34-7)13-12-25(23,2)14-16-28(21,29)5/h20-23,33H,8-19H2,1-7H3/t20-,21+,22+,23-,25-,26-,27-,28-,29+,30+,31+/m1/s1 |
| Smiles | C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)OC)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients