Garcihombronane F
PubChem CID: 44559176
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| Compound Synonyms | GARCIHOMBRONANE F, (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-((2R,3Z)-6-methylhepta-3,5-dien-2-yl)-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta(a)phenanthrene-3,9-diol, (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol, (4Z,6R)-6-((1R,2S,5R,7S,10S,14S,15S)-1,5-Dihydroxy-2,6,6,14,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-11-en-14-yl)-2-methylhepta-2,4-dienoate, (4Z,6R)-6-[(1R,2S,5R,7S,10S,14S,15S)-1,5-Dihydroxy-2,6,6,14,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-11-en-14-yl]-2-methylhepta-2,4-dienoate, CHEMBL470033, 863889-33-2 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAAKMEGSCBCTHX-OUWACTBKSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.898 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.925 |
| Compound Name | Garcihombronane F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.935614400000001 |
| Inchi | InChI=1S/C30H48O2/c1-20(2)10-9-11-21(3)27(6)16-14-22-23-12-13-24-26(4,5)25(31)15-17-29(24,8)30(23,32)19-18-28(22,27)7/h9-11,14,21,23-25,31-32H,12-13,15-19H2,1-8H3/b11-9-/t21-,23+,24+,25-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](/C=C\C=C(C)C)[C@@]1(CC=C2[C@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)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