(3S,4aR,6aR,6aR,6bS,8aS,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
PubChem CID: 162970550
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 | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bS,8aS,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMKPCZNFLUQTJZ-OHNIZJCCSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.885 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.332 |
| Compound Name | (3S,4aR,6aR,6aR,6bS,8aS,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.760419 |
| Inchi | InChI=1S/C30H52O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2(CC[C@]3([C@@H]([C@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients