3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 127029130
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| Compound Synonyms | CHEMBL3793252 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C41H64O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPAGVDZPVKVBJH-FQWOUSDZSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -2.907 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.157 |
| Compound Name | 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-10,14-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 860.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 860.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 860.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6530528000000047 |
| Inchi | InChI=1S/C41H64O19/c1-17-34(60-37-32(49)30(47)28(45)25(59-37)16-55-36-31(48)29(46)27(44)24(14-42)58-36)35(53-3)33(50)38(56-17)57-20-6-10-40(51)19(13-20)4-5-23-22(40)7-9-39(2)21(8-11-41(23,39)52)18-12-26(43)54-15-18/h12,17,19-25,27-38,42,44-52H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients