[(2'S,3S,3'R,4S,4'R,5R,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-7-oxo-2'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
PubChem CID: 54751971
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| Topological Polar Surface Area | 465.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-7-oxo-2'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -4.8 |
| Molecular Formula | C60H94O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYNSDMMFGWBKNM-DVIUJXPOSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.889 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.413 |
| Compound Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-7-oxo-2'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1294.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1294.58 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1295.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.671968400000005 |
| Inchi | InChI=1S/C60H94O30/c1-9-26(65)47-46(82-24(4)64)22(2)60(90-47)15-14-58(7)34-25(10-13-59(58,60)8)56(5)12-11-33(57(6,21-63)32(56)16-27(34)66)86-52-44(77)42(75)38(71)31(85-52)20-80-54-49(36(69)28(67)19-79-54)88-55-50(89-51-43(76)40(73)35(68)23(3)81-51)48(39(72)30(18-62)84-55)87-53-45(78)41(74)37(70)29(17-61)83-53/h22-23,28-33,35-55,61-63,67-78H,9-21H2,1-8H3/t22-,23+,28+,29-,30-,31-,32-,33+,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+,60+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]([C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[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]([C@@H](O1)C)O)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