(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-3-[(3S)-3-hydroxypentanoyl]oxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylic acid
PubChem CID: 162893890
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-3-[(3S)-3-hydroxypentanoyl]oxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C34H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFBXOXMDEZSTGF-GFABKKOPSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.629 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.233 |
| Compound Name | (1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-3-[(3S)-3-hydroxypentanoyl]oxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.969447600000002 |
| Inchi | InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,28+,29+,31-,32-,33+,34+/m0/s1 |
| Smiles | CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(CC[C@H]4[C@@](CCC[C@@]4([C@H]3C[C@@H]([C@@]2([C@H]([C@@H]1C(=O)C)C(=O)O)C)OC(=O)C)C)(C)CC)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients