(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 44566371
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL522368 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C29H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODENAQIZHMFEAO-TYVXGIJNSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.144 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.893 |
| Compound Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S,3R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4770160000000008 |
| Inchi | InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3/t17?,18-,20-,22+,23-,24-,25+,26+,27+,28-,29+/m0/s1 |
| Smiles | CCC(C[C@H]([C@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(=C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all