(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-1-ol
PubChem CID: 56924079
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL133727, AKOS015838969 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C29H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJSLGIMUXIRGLK-UNOJTMJMSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.01 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.654 |
| Compound Name | (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 416.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.557850800000002 |
| Inchi | InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](CCO)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Mupinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients