(1S,2R,4aR,6aR,6aR,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
PubChem CID: 162818326
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aR,6aR,6aR,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHMLPKGHJPHKMC-TXBPDEMQSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.131 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.455 |
| Compound Name | (1S,2R,4aR,6aR,6aR,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9732020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-18-9-12-26(3)15-16-30(25(33)34)20(24(26)19(18)2)7-8-22-27(4)13-11-23(32)28(5,17-31)21(27)10-14-29(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26-,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients