(2S,4aS,4bR,6aS,6bR,10aR,11aR,11bS)-1,1,4b,6a,8,8,10a,11a-octamethyl-3,4,4a,5,6,6b,7,9,10,11,11b,12-dodecahydro-2H-indeno[2,1-a]phenanthren-2-ol
PubChem CID: 162929672
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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 | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4aS,4bR,6aS,6bR,10aR,11aR,11bS)-1,1,4b,6a,8,8,10a,11a-octamethyl-3,4,4a,5,6,6b,7,9,10,11,11b,12-dodecahydro-2H-indeno[2,1-a]phenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTFIVTJATBGEOF-XOMBHNPZSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.315 |
| Compound Name | (2S,4aS,4bR,6aS,6bR,10aR,11aR,11bS)-1,1,4b,6a,8,8,10a,11a-octamethyl-3,4,4a,5,6,6b,7,9,10,11,11b,12-dodecahydro-2H-indeno[2,1-a]phenanthren-2-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 | -7.823052400000002 |
| Inchi | InChI=1S/C29H48O/c1-24(2)13-14-26(5)18-29(8)21-11-9-19-20(10-12-23(30)25(19,3)4)27(21,6)15-16-28(29,7)22(26)17-24/h9,20-23,30H,10-18H2,1-8H3/t20-,21+,22-,23+,26-,27+,28+,29-/m1/s1 |
| Smiles | C[C@]12CCC(C[C@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@@H]4[C@]3(C2)C)(C)C)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients