(3S,4aR,6aS,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-ol
PubChem CID: 162969646
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aS,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWLJRULODREZBY-YHECVZGMSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.775 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.135 |
| Compound Name | (3S,4aR,6aS,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6b,8a,11,12,14b-heptamethyl-1,2,3,4a,5,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8293524 |
| Inchi | InChI=1S/C29H48O/c1-18-12-14-27(5)16-17-28(6)20-10-11-23-26(3,4)24(30)13-15-29(23,7)21(20)8-9-22(28)25(27)19(18)2/h10,18-19,21-25,30H,8-9,11-17H2,1-7H3/t18-,19+,21+,22+,23+,24+,25+,27-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]3([C@H]([C@@H]2[C@H]1C)CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients