[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
PubChem CID: 163069985
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.8 |
| Molecular Formula | C51H90O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNNRVUWXRMXXQS-XGYRMOSTSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.879 |
| Rotatable Bond Count | 25.0 |
| Logd | 7.363 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.669 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.669 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 815.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.5875988 |
| Inchi | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h26,35-39,41-44,46-49,53-55H,8-25,27-34H2,1-7H3/t36-,37+,38-,39+,41+,42+,43-,44-,46-,47+,48-,49-,50+,51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4CC[C@]5([C@H](C4=CC[C@@H]3C2)CC[C@H]5[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients