(7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162988247
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C34H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQNRVIVAGCKHLS-AKPVVLBGSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -3.257 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.206 |
| Compound Name | (7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.998736000000003 |
| Inchi | InChI=1S/C34H52O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9-11,13,17,20-21,23-30,35,37-42H,7-8,12,14-16H2,1-6H3/t17-,20+,21-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2[C@@H](CC4=CC(=O)C=C[C@@]43C)O)C)[C@@H](C[C@](C)(C(C)(C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients