[(3R,4S,5S)-3-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 11968921
Connections displayed (default: 10).
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| Topological Polar Surface Area | 649.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 122.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | [(3R,4S,5S)-3-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -7.1 |
| Molecular Formula | C80H130O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQZCLLYCIUQNDV-FSRFTBLVSA-N |
| Fcsp3 | 0.9625 |
| Logs | -2.461 |
| Rotatable Bond Count | 22.0 |
| Logd | -0.414 |
| Compound Name | [(3R,4S,5S)-3-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1762.8 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1762.8 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1763.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.863643600000003 |
| Inchi | InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4,5)20-32(80)31-10-11-40-76(6)14-13-41(77(7,27-82)39(76)12-15-79(40,9)78(31,8)17-19-80)116-71-62(46(90)34(84)23-106-71)119-69-58(102)60(43(87)29(2)111-69)117-66-54(98)45(89)33(83)22-105-66/h10,28-30,32-73,81-103H,11-27H2,1-9H3/t28-,29-,30-,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+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70+,71-,72?,73-,76-,77+,78?,79+,80-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](COC5OC(=O)[C@]67CCC(CC6C8=CCC9[C@]1(CC[C@@H]([C@](C1CC[C@]9(C8(CC7)C)C)(C)CO)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)(C)C)O)O)C)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients