[(3S,3'R,4S,5S,5'S,10R,13R,14R,17S)-3-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl] acetate
PubChem CID: 162981813
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| Topological Polar Surface Area | 428.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(3S,3'R,4S,5S,5'S,10R,13R,14R,17S)-3-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Is Pains | False |
| Molecular Formula | C59H94O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSLQSDRWFCOXCK-XAAKVNLYSA-N |
| Fcsp3 | 0.9322033898305084 |
| Rotatable Bond Count | 17.0 |
| Compound Name | [(3S,3'R,4S,5S,5'S,10R,13R,14R,17S)-3-[(2R,3R,4R,5R,6R)-6-[[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1250.59 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1250.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1251.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.296712600000006 |
| Inchi | InChI=1S/C59H94O28/c1-9-28(63)30-18-23(2)59(87-30)17-16-56(6)27-10-11-34-55(5,26(27)12-15-57(56,59)7)14-13-35(58(34,8)86-25(4)62)82-51-45(74)43(72)39(68)33(81-51)22-77-53-48(37(66)29(64)21-76-53)84-54-49(85-50-44(73)41(70)36(65)24(3)78-50)47(40(69)32(20-61)80-54)83-52-46(75)42(71)38(67)31(19-60)79-52/h23-24,29-54,60-61,64-75H,9-22H2,1-8H3/t23-,24+,29-,30+,31+,32+,33-,34+,35+,36-,37+,38-,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53+,54+,55+,56-,57-,58+,59+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@]3([C@]2(CCC4=C3CC[C@H]5[C@]4(CC[C@@H]([C@@]5(C)OC(=O)C)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]([C@@H](O9)CO)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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients