(10R,13S)-10,13-dimethyl-17-(1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid
PubChem CID: 5316312
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R,13S)-10,13-dimethyl-17-(1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H36O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBURNTZGPJGRCR-YKXXZVKYSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.232 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.332 |
| Compound Name | (10R,13S)-10,13-dimethyl-17-(1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.213 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.951992800000003 |
| Inchi | InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=O)C)CC=C6[C@@]3(C(=O)CC(C6)S(=O)(=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients