(3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol
PubChem CID: 5317314
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WURXKNZNSVIAJF-OWAAOVDFSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -5.762 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.83 |
| Compound Name | (3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.046546200000001 |
| Inchi | InChI=1S/C29H48O2/c1-18-8-11-26(4)14-15-29(7)24(19(26)16-18)20(30)17-22-27(5)12-10-23(31)25(2,3)21(27)9-13-28(22,29)6/h8,19-24,30-31H,9-17H2,1-7H3/t19?,20?,21?,22?,23-,24-,26+,27-,28+,29?/m0/s1 |
| Smiles | CC1=CC[C@@]2(CCC3([C@@H](C2C1)C(CC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients