[(2S,3R,4S,5S,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] 10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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: 11968367
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 748.0 |
|---|---|
| Hydrogen Bond Donor Count | 27.0 |
| Heavy Atom Count | 135.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 47.0 |
| Iupac Name | [(2S,3R,4S,5S,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] 10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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 | -9.7 |
| Molecular Formula | C87H142O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWQNNTQPYHCJOG-YQDBTFIISA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -1.942 |
| Rotatable Bond Count | 26.0 |
| Logd | -0.99 |
| Compound Name | [(2S,3R,4S,5S,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] 10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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 | 1954.87 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1954.87 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1956.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 55.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.159379000000006 |
| Inchi | InChI=1S/C87H142O48/c1-29-44(94)50(100)58(108)74(120-29)130-67-38(24-91)125-77(64(114)56(67)106)132-66-36(22-89)123-71(61(111)54(66)104)118-27-39-48(98)52(102)60(110)78(127-39)135-81(115)87-18-16-82(3,4)20-32(87)31-10-11-42-84(7)14-13-43(83(5,6)41(84)12-15-86(42,9)85(31,8)17-19-87)128-73-62(112)53(103)65(30(2)121-73)129-79-70(46(96)34(93)25-116-79)134-80-69(45(95)33(92)26-117-80)133-72-57(107)49(99)40(28-119-72)126-75-63(113)55(105)68(37(23-90)124-75)131-76-59(109)51(101)47(97)35(21-88)122-76/h10,29-30,32-80,88-114H,11-28H2,1-9H3/t29-,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+,74-,75+,76+,77-,78+,79+,80+,84?,85?,86?,87?/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(CCC(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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)CO)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients