(3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
PubChem CID: 11309250
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| Compound Synonyms | CHEMBL503633 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | POPCDORNWGKDIG-ZQWSIDIDSA-N |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Compound Name | (3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1074.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.52 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2120.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1075.2 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (3S,3'R,4S,5R,5'R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.6763710000000063 |
| Inchi | InChI=1S/C52H82O23/c1-8-25(55)27-15-21(2)52(75-27)16-31(57)51(7)24-9-10-30-48(4,23(24)11-14-50(51,52)6)13-12-32(49(30,5)20-54)72-45-41(66)38(63)36(61)29(71-45)19-68-46-42(34(59)26(56)18-67-46)74-47-43(39(64)35(60)28(17-53)70-47)73-44-40(65)37(62)33(58)22(3)69-44/h21-22,26-30,32-47,53-54,56,58-66H,8-20H2,1-7H3/t21-,22+,26+,27-,28-,29-,30-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51-,52+/m1/s1 |
| Smiles | CCC(=O)[C@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C |
| Xlogp | -3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C52H82O23 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients