(1R,2S,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol
PubChem CID: 46894237
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C29H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVYHTITYAHKAKA-AOCQSIBXSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -4.692 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.057 |
| Compound Name | (1R,2S,4aR,6S,8aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3743392000000005 |
| Inchi | InChI=1S/C29H50O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-25,30-32H,1,8-17H2,2-7H3/t19-,20-,21-,22-,23-,24-,25-,28+,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients