methyl 6-[(10S,12S,13R,17S)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
PubChem CID: 5319659
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 6-[(10S,12S,13R,17S)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIDJKJCRXFDRJP-MKDNETQUSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -3.51 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.38 |
| Compound Name | methyl 6-[(10S,12S,13R,17S)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.547240800000002 |
| Inchi | InChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,18-19,21,25,35,37,39H,9-14H2,1-8H3/t15?,18?,19-,21?,25-,28+,29?,30+,31?/m1/s1 |
| Smiles | CC(CC(=O)CC(C)([C@H]1CC(C2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients