[(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-7,11-dioxo-2'-propanoylspiro[1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
PubChem CID: 54751970
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| Topological Polar Surface Area | 482.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 91.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| 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-7,11-dioxo-2'-propanoylspiro[1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -5.5 |
| Molecular Formula | C60H92O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGCIVYWMFASVHI-SUTVDCQUSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.85 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.704 |
| 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-7,11-dioxo-2'-propanoylspiro[1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1308.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1308.56 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2924630000000064 |
| Inchi | InChI=1S/C60H92O31/c1-9-24(65)47-46(83-23(4)64)21(2)60(91-47)13-12-58(7)34-25(66)14-31-56(5,33(34)26(67)15-59(58,60)8)11-10-32(57(31,6)20-63)87-52-44(78)42(76)38(72)30(86-52)19-81-54-49(36(70)27(68)18-80-54)89-55-50(90-51-43(77)40(74)35(69)22(3)82-51)48(39(73)29(17-62)85-55)88-53-45(79)41(75)37(71)28(16-61)84-53/h21-22,27-32,35-55,61-63,68-79H,9-20H2,1-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,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(CC(=O)C4=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