(3S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
PubChem CID: 162949682
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCZXEAAHGUQDNV-KFHUPZAUSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.043 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.055 |
| Compound Name | (3S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.848619000000003 |
| Inchi | InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]4CC[C@@H]5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leptosyne Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Micranthemum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ormosia Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlegmariurus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sideritis Romana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trichilia Claussenii (Plant) Rel Props:Source_db:cmaup_ingredients