[(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 145948613
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| Compound Synonyms | CHEMBL4299298 |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C44H66O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUHPKSYVONCTBB-ATQMHFOGSA-N |
| Fcsp3 | 0.8863636363636364 |
| Logs | -3.142 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.773 |
| Compound Name | [(2R,3S,4R,5S,6S)-2-[[(3R,5S,8S,9R,10S,13S,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.415 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 915.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.319350400000005 |
| Inchi | InChI=1S/C44H66O20/c1-19-36(64-40-35(54)33(52)31(50)28(63-40)17-58-39-34(53)32(51)30(49)27(15-45)62-39)37(56-4)38(60-20(2)47)41(59-19)61-23-7-11-43(18-46)22(14-23)5-6-26-25(43)8-10-42(3)24(9-12-44(26,42)55)21-13-29(48)57-16-21/h13,18-19,22-28,30-41,45,49-55H,5-12,14-17H2,1-4H3/t19-,22-,23+,24-,25+,26-,27+,28-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41-,42-,43-,44+/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)C=O)OC(=O)C)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