[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 5315387
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C52H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRUAAMJPSCCEJI-KJCMYBACSA-N |
| Fcsp3 | 0.903846153846154 |
| Logs | -2.761 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.323 |
| Compound Name | [(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,4S)-4,5-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1043.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.348783400000005 |
| Inchi | InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-41(64)38(61)35(58)28(70-45)21-67-43-39(62)37(60)34(57)27(19-53)69-43)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-46-42(33(56)26(54)20-66-46)72-44-40(63)36(59)32(55)23(2)68-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23?,25?,26?,27-,28-,29?,30?,31?,32+,33+,34?,35?,36?,37+,38+,39?,40?,41?,42?,43-,44+,45+,46+,49?,50?,51?,52?/m1/s1 |
| Smiles | CC1[C@@H](C(C([C@@H](O1)OC2[C@H](C(CO[C@H]2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O[C@H]8C([C@H](C([C@H](O8)CO[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients