[(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
PubChem CID: 21632995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 448.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C59H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYYBBDIYLKGCDY-LTGFJOPNSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.848 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.43 |
| Compound Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1267.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.093806400000007 |
| Inchi | InChI=1S/C59H94O29/c1-8-27(65)46-45(79-24(3)64)23(2)59(88-46)16-15-57(6)26-9-10-33-55(4,25(26)11-14-58(57,59)7)13-12-34(56(33,5)22-63)84-50-43(75)41(73)38(70)32(83-50)21-78-53-48(35(67)28(66)20-77-53)86-54-49(87-51-42(74)37(69)30(18-61)81-51)47(39(71)31(19-62)82-54)85-52-44(76)40(72)36(68)29(17-60)80-52/h23,28-54,60-63,66-76H,8-22H2,1-7H3/t23-,28+,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]1[C@@H]([C@H]([C@@]2(O1)CC[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]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)C)C)C)C)OC(=O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients