(3S,4aS,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
PubChem CID: 162986656
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aS,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.0 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBUHIKQRNDOKCZ-SJNJVGBPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.29 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.316 |
| Compound Name | (3S,4aS,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.650113600000001 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22+,23-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients