(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID: 5316314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUGZOXCXHGEACS-XBILYWTFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8135704000000015 |
| Inchi | InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients