(10R,13S)-17-[2-hydroxy-1-[5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid
PubChem CID: 5316311
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R,13S)-17-[2-hydroxy-1-[5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-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 | 2.8 |
| Molecular Formula | C29H42O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMQKMFYTZQXMTQ-DOTXZWEJSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.649 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.853 |
| Compound Name | (10R,13S)-17-[2-hydroxy-1-[5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-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 | 550.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.26 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.597226800000002 |
| Inchi | InChI=1S/C29H42O8S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18?,19?,20?,22?,23?,24?,25?,28-,29-/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)C(CO)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(C(=O)CC(C5)S(=O)(=O)O)C)C)COC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients