(3S,4R,6aR,8aR,10R,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
PubChem CID: 5315633
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | PADNECYMNLPKRN-YYVXWXCLSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | (3S,4R,6aR,8aR,10R,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4R,6aR,8aR,10R,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.250089600000001 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18?,19?,20?,21-,22?,23-,24?,26-,27+,28+,29?,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4C3(CC([C@@]5(C4CC([C@H](C5O)O)(C)C)CO)O)C)C)(C)C=O)O |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O6 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients