carolin A
PubChem CID: 44559062
Connections displayed (default: 10).
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| Compound Synonyms | carolin A, CHEMBL502366 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(13R)-13-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAEFUOXKPZLQMM-PVVTYUDKSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.813 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.021 |
| Compound Name | carolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.049753600000004 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32-,33+,34-,35-,36-/m0/s1 |
| Smiles | CCCCCCC(CCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:npass_chem_all