Garcihombronanes C
PubChem CID: 44593343
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| Compound Synonyms | garcihombronanes C, methyl (E,4R,6R)-4-hydroxy-6-((3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoate, methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate, CHEMBL511954 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSRXFFLSYVPYKU-NVHZQPCMSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.588 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.416 |
| Compound Name | Garcihombronanes C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.166270200000002 |
| Inchi | InChI=1S/C31H48O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h12,17,20-21,25-26,32-33H,9-11,13-16,18H2,1-8H3/b19-17+/t20-,21+,25+,26-,29-,30+,31-/m1/s1 |
| Smiles | C[C@H](C[C@H](/C=C(\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all