[(2S,3S,4R,5S,6S)-5-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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: 162959384
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| Topological Polar Surface Area | 520.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | [(2S,3S,4R,5S,6S)-5-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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 | -3.0 |
| Molecular Formula | C62H100O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOAZHPQQZCXZHS-WLRGLMHWSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -2.901 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.856 |
| Compound Name | [(2S,3S,4R,5S,6S)-5-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3S,4R,5S,6S)-4-[(2S,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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 | 1388.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1388.61 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3702776000000085 |
| Inchi | InChI=1S/C62H100O34/c1-57(2)14-15-62(56(81)90-53-41(76)38(73)48(49(80)89-53)93-95-52-43(78)46(27(67)22-84-52)92-96-55-40(75)37(72)35(70)28(18-63)86-55)24(16-57)23-8-9-31-59(5)12-11-33(58(3,4)30(59)10-13-60(31,6)61(23,7)17-32(62)68)87-54-44(79)47(36(71)29(19-64)85-54)88-50-42(77)45(26(66)21-82-50)91-94-51-39(74)34(69)25(65)20-83-51/h8,24-55,63-80H,9-22H2,1-7H3/t24-,25+,26-,27-,28+,29+,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-,59+,60-,61-,62-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)O)OO[C@H]7[C@H]([C@@H]([C@@H](CO7)O)OO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)OO[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Platanifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients