(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,5R,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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: 11480346
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| Compound Synonyms | CHEMBL501788 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 478.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | UHKZBJRPJJUPOP-VILUTDOHSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 93.0 |
| 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,5R,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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 | 1338.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1338.61 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2660.0 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1339.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 36.0 |
| 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,5R,6R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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 | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.1290970000000087 |
| Inchi | InChI=1S/C62H98O31/c1-8-27(65)31-15-23(2)62(93-31)16-35(69)61(7)26-9-10-34-58(4,25(26)11-14-60(61,62)6)13-12-36(59(34,5)22-64)88-54-47(80)44(77)41(74)33(87-54)21-84-55-49(39(72)29(67)19-82-55)91-57-51(92-53-46(79)43(76)37(70)24(3)85-53)48(42(75)32(17-63)86-57)89-56-50(40(73)30(68)20-83-56)90-52-45(78)38(71)28(66)18-81-52/h23-24,28-34,36-57,63-64,66-68,70-80H,8-22H2,1-7H3/t23-,24+,28-,29+,30+,31-,32-,33-,34-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61-,62+/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[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C |
| Xlogp | -6.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C62H98O31 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients