(3S,3aS,5aS,6S,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,8,10-decahydrobenzo[f]azulen-6-ol
PubChem CID: 101847584
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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 | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,5aS,6S,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,8,10-decahydrobenzo[f]azulen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGIYJHKDKOUXGI-QVHQYWGISA-N |
| Fcsp3 | 0.8 |
| Logs | -4.088 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.231 |
| Compound Name | (3S,3aS,5aS,6S,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,8,10-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.800745 |
| 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/h15-16,18,21H,1,6-12H2,2-5H3/t15-,16+,18+,19-,20+/m1/s1 |
| Smiles | CC1=C2C[C@]3(CC[C@@H]([C@@H]3CC[C@@]2([C@H](CC1)O)C)C(=C)C)C |
| 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