[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,12aR,14bR)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14b-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1H-picene-4a-carboxylate
PubChem CID: 11968827
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| Topological Polar Surface Area | 571.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 106.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,12aR,14bR)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14b-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C70H114O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTFYIOPXPFTCQF-JGDKNQBSSA-N |
| Fcsp3 | 0.9571428571428572 |
| Logs | -2.41 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.303 |
| Compound Name | [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,12aR,14bR)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14b-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1530.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1530.71 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1531.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.168605200000009 |
| Inchi | InChI=1S/C70H114O36/c1-26-37(77)43(83)54(104-57-50(90)52(28(76)23-93-57)101-58-46(86)41(81)38(78)29(20-72)96-58)61(95-26)99-32-24-94-56(45(85)40(32)80)100-36-12-13-66(6)33(65(36,4)5)11-14-67(7)34(66)9-10-35-68(67,8)16-18-69(17-15-64(2,3)25-70(35,69)92)63(91)106-60-48(88)44(84)53(31(22-74)98-60)103-62-55(49(89)51(102-62)27(75)19-71)105-59-47(87)42(82)39(79)30(21-73)97-59/h10,26-34,36-62,71-90,92H,9,11-25H2,1-8H3/t26-,27?,28+,29+,30+,31+,32+,33?,34?,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-,66-,67+,68?,69+,70+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4CC=C6C5(CC[C@@]7([C@]6(CC(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H](O9)C(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients