(4aS,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
PubChem CID: 162963894
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZWJBLKYECYVAO-CYDBUDFLSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.171 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.385 |
| Compound Name | (4aS,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.281814400000003 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23,31H,8-9,11-19H2,1-7H3/t20-,21+,23+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@]12CCC(=O)C([C@H]1CC[C@@]3([C@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ballyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinus Armandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uvaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients