Pimelotide A
PubChem CID: 44613292
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| Compound Synonyms | Pimelotide A, CHEBI:70545, (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo(13.10.1.14,24.15,24.111,14.01,6.07,9.011,26)nonacosan-12-one, (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-12-one, CHEMBL2376813, Q27138877, 1202753-29-4 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRYQMTUHMOLDGS-AIOQNSAXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.214 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.47 |
| Compound Name | Pimelotide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.806273400000004 |
| Inchi | InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1 |
| Smiles | C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)CO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients