[(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 24883683
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C42H66O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXZSWFXOEVKIOH-SDYBPNCKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -7.404 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.019 |
| Compound Name | [(4S,6R,9S)-14-[(1R)-2-hydroxy-1-[(4R,9R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]ethoxy]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.496 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 635.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.1786132 |
| Inchi | InChI=1S/C42H66O4/c1-26(44)45-36-15-18-40(7)33(38(36,4)5)14-20-42-22-28(10-12-35(40)42)30(24-42)46-31(25-43)29-23-41-19-13-32-37(2,3)16-8-17-39(32,6)34(41)11-9-27(29)21-41/h23,27-28,30-36,43H,8-22,24-25H2,1-7H3/t27?,28?,30?,31-,32+,33+,34?,35?,36+,39+,40+,41?,42?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC34C2CCC(C3)C(C4)O[C@@H](CO)C5=CC67CC[C@H]8[C@](C6CCC5C7)(CCCC8(C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients