[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
PubChem CID: 13828705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.2 |
| Molecular Formula | C43H76O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIVUWTLAYBXIIY-KPJYKWHRSA-N |
| Fcsp3 | 0.9302325581395348 |
| Logs | -8.222 |
| Rotatable Bond Count | 20.0 |
| Logd | 8.123 |
| Compound Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.585 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 625.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.5762898 |
| Inchi | InChI=1S/C43H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)33(5)21-22-34(9-2)32(3)4/h23,32-34,36-40H,8-22,24-31H2,1-7H3/t33-,34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients