Pharboside C
PubChem CID: 45270767
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| Compound Synonyms | pharboside C, methyl (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylate, methyl (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, CHEMBL538681, 1152595-60-2 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1R,2R,3S,4S,5R,9S,10S,13S,14R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVEVLHMSSSKCCH-MJVJZXHHSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -2.556 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.051 |
| Compound Name | Pharboside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7073556 |
| Inchi | InChI=1S/C27H44O11/c1-24-7-4-8-25(2,23(35)36-3)20(24)19(33)21(34)26-9-13(5-6-15(24)26)27(11-26,12-29)38-22-18(32)17(31)16(30)14(10-28)37-22/h13-22,28-34H,4-12H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-,24-,25+,26+,27-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients