(4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3-oxo-6,6a,8,9,10,10b,11,12-octahydro-5H-chrysene-1-carboxylic acid
PubChem CID: 163190221
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3-oxo-6,6a,8,9,10,10b,11,12-octahydro-5H-chrysene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUIYHMIILZPRHG-BRHBCIECSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.42 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.321 |
| Compound Name | (4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-3-oxo-6,6a,8,9,10,10b,11,12-octahydro-5H-chrysene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.275824600000002 |
| Inchi | InChI=1S/C29H40O6/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(35-17(3)31)29(7)21(28)14-18(32)23(16(2)30)24(29)25(33)34/h14,19-20,22H,8-13,15H2,1-7H3,(H,33,34)/t19-,20+,22-,26-,27-,28+,29+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4(C3=CC(=O)C(=C4C(=O)O)C(=O)C)C)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients