(3S,3aS,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,9a,10-decahydrobenzo[f]azulen-6-ol
PubChem CID: 24829355
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,9a,10-decahydrobenzo[f]azulen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXGYRZRPPAXVHL-FGSPNWDHSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.301 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.343 |
| Compound Name | (3S,3aS,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,9a,10-decahydrobenzo[f]azulen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.103145 |
| Inchi | InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h6,15-18,21H,1,7-12H2,2-5H3/t15-,16+,17-,18+,19-,20+/m1/s1 |
| Smiles | CC1=CC[C@@H]([C@@]2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3CC2)C(=C)C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients