(3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 21775588
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, A831651 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNVPQKQSNYMLRS-KQYMERMZSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.64 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.121 |
| Compound Name | (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.716185800000001 |
| Inchi | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients