4,11-Bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
PubChem CID: 5315488
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEDTYRJAYMXHSG-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 4,11-Bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.147801200000002 |
| Inchi | InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3 |
| Smiles | CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients