[(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-3-yl] acetate
PubChem CID: 102513752
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZRSDKGAWBBSFW-SCCKXXLRSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.138 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.517 |
| Compound Name | [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.090034600000002 |
| Inchi | InChI=1S/C29H46O4/c1-18(2)7-12-26(33-19(3)30)29(6,32)25-11-10-23-22-9-8-20-17-21(31)13-15-27(20,4)24(22)14-16-28(23,25)5/h17-18,22-26,32H,7-16H2,1-6H3/t22-,23-,24-,25-,26+,27-,28-,29+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients