6beta-Hydroxyhovenic acid
PubChem CID: 10839244
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| Compound Synonyms | 6beta-hydroxyhovenic acid, CHEMBL472852 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACWOFCGWVYPIOV-NZDJRGLDSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.997 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.083 |
| Compound Name | 6beta-Hydroxyhovenic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.059789600000002 |
| Inchi | InChI=1S/C30H48O6/c1-16(2)17-9-10-30(25(35)36)12-11-28(5)18(22(17)30)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h17-24,31-34H,1,7-15H2,2-6H3,(H,35,36)/t17-,18+,19+,20+,21+,22+,23+,24-,26+,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(C[C@H]([C@@H]([C@@]([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)CO)O)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all