Calamistrin G
PubChem CID: 10100452
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| Compound Synonyms | calamistrin G, (2S)-4-((3R,15R)-3,15-dihydroxy-15-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxynonyl)oxolan-2-yl)oxolan-2-yl)pentadecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one, CHEMBL499420, 291774-91-9 |
|---|---|
| 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 | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORSYGIAIOCQPJE-UOCXRWNNSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -6.833 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.831 |
| Compound Name | Calamistrin G |
| 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/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(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 | CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC[C@H](CCC3=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 Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all