[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 11968366
Connections displayed (default: 10).
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| Topological Polar Surface Area | 669.0 |
|---|---|
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 124.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -7.5 |
| Molecular Formula | C81H132O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWNOQGJUMIQVMX-JQSXGEHKSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -2.081 |
| Rotatable Bond Count | 23.0 |
| Logd | 0.157 |
| Compound Name | [(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1792.81 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1792.81 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1793.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.700304800000004 |
| Inchi | InChI=1S/C81H132O43/c1-28-42(87)48(93)55(100)69(111-28)120-63-36(23-84)115-71(60(105)53(63)98)121-62-35(22-83)114-66(58(103)52(62)97)109-26-37-46(91)50(95)57(102)72(117-37)124-75(106)81-18-16-76(3,4)20-31(81)30-10-11-40-78(7)14-13-41(77(5,6)39(78)12-15-80(40,9)79(30,8)17-19-81)118-68-59(104)51(96)61(29(2)112-68)119-73-65(44(89)33(86)24-107-73)123-74-64(43(88)32(85)25-108-74)122-67-54(99)47(92)38(27-110-67)116-70-56(101)49(94)45(90)34(21-82)113-70/h10,28-29,31-74,82-105H,11-27H2,1-9H3/t28-,29+,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-,60-,61+,62+,63+,64-,65-,66+,67+,68+,69-,70+,71-,72+,73+,74+,78?,79?,80?,81?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC(=O)C56CCC(CC5C7=CCC8C9(CC[C@@H](C(C9CCC8(C7(CC6)C)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)CO)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients