(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5R,6R)-4-(ethoxymethoxy)-5-hydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
PubChem CID: 145974015
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| Compound Synonyms | CHEMBL4217533 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5R,6R)-4-(ethoxymethoxy)-5-hydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C37H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJGMDYWCBCSKTF-GTKCONLDSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -4.382 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.067 |
| Compound Name | (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5R,6R)-4-(ethoxymethoxy)-5-hydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.257038200000003 |
| Inchi | InChI=1S/C37H58O10/c1-8-42-20-43-30-19-31(45-22(3)32(30)38)46-23(4)37(40)16-13-28-26-10-9-24-18-25(47-34-33(39)29(41-7)17-21(2)44-34)11-14-35(24,5)27(26)12-15-36(28,37)6/h9,17,21-23,25-28,30-32,34,38,40H,8,10-16,18-20H2,1-7H3/t21-,22-,23+,25+,26-,27+,28+,30-,31+,32-,34+,35+,36+,37+/m1/s1 |
| Smiles | CCOCO[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C(=O)C(=C[C@H](O6)C)OC)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients