(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol
PubChem CID: 5315630
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | CTNHZEZBBGIUJB-OPLGKKKHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.371301200000001 |
| Inchi | InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19?,20?,21?,22-,23?,24?,27-,28+,29?,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC([C@@]5(C4CC(CC5O)(C)C)CO)O)C)C)(C)C)O |
| Xlogp | 5.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O4 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients