(4aS,6aR,6aR,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-3,10-dione
PubChem CID: 163013571
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-3,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDMVLHLIVNRVFA-PWXAHHPDSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.66 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.099 |
| Compound Name | (4aS,6aR,6aR,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5620144000000025 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)19-11-17-29(7)21(27(19,5)15-13-23(25)31)9-10-22-28(6)16-14-24(32)26(3,4)20(28)12-18-30(22,29)8/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CCC(=O)C([C@H]1CC[C@@]3([C@@H]2CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angylocalyx Oligophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tricalysia Okelensis (Plant) Rel Props:Source_db:cmaup_ingredients