Garcihombronane H
PubChem CID: 44559182
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| Compound Synonyms | garcihombronane H, (E,6R)-6-((3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid, (E,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid, CHEMBL470245 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBEVCPIJOYQRAL-DHEFQOKPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.24 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.922 |
| Compound Name | Garcihombronane H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.731102000000002 |
| Inchi | InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)[C@@]1(CC[C@@]2(C1=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