[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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: 102222062
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| Topological Polar Surface Area | 590.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 45.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 | -6.5 |
| Molecular Formula | C74H120O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOSCYXNIVWAITA-DYTWDTMOSA-N |
| Fcsp3 | 0.9594594594594594 |
| Logs | -2.68 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.363 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 | 1616.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1616.75 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.436063200000006 |
| Inchi | InChI=1S/C74H120O38/c1-27-40(80)47(87)53(93)64(102-27)108-56-34(20-75)104-61(54(94)49(56)89)100-24-35-45(85)48(88)59(110-62-51(91)43(83)32(78)22-98-62)67(106-35)112-68(96)74-17-15-69(3,4)19-30(74)29-9-10-38-70(5)13-12-39(71(6,26-76)37(70)11-14-73(38,8)72(29,7)16-18-74)107-66-58(44(84)33(79)23-99-66)111-65-55(95)57(41(81)28(2)103-65)109-63-52(92)46(86)36(25-101-63)105-60-50(90)42(82)31(77)21-97-60/h9,27-28,30-67,75-95H,10-26H2,1-8H3/t27-,28-,30-,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-,70-,71-,72+,73+,74-/m0/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)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[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)CO)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients