(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-2,3,9-triol
PubChem CID: 21574577
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-2,3,9-triol |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDYWSIQCDWKDPW-LWQWOSQPSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.163 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.729 |
| Compound Name | (2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-2,3,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.472006600000002 |
| Inchi | InChI=1S/C30H52O3/c1-25(2)15-16-27(5)18(23(25)32)11-13-29(7)21(27)9-10-22-28(6)17-19(31)24(33)26(3,4)20(28)12-14-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@]12CCC([C@@H]([C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients