(3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,14b-heptamethyl-2,3,4a,5,6,6a,7,9,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 162918381
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,14b-heptamethyl-2,3,4a,5,6,6a,7,9,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBHWNKUWFZOSIH-UEPLPWSWSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.546 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.831 |
| Compound Name | (3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,14b-heptamethyl-2,3,4a,5,6,6a,7,9,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.772652400000001 |
| Inchi | InChI=1S/C29H48O/c1-25(2)14-11-20-19(18-25)10-16-28(6)21(20)8-9-23-27(5)15-13-24(30)26(3,4)22(27)12-17-29(23,28)7/h10,20-24,30H,8-9,11-18H2,1-7H3/t20-,21+,22-,23+,24-,27-,28+,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5[C@@H]4CCC(C5)(C)C)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients