(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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-carboxylic acid
PubChem CID: 10630095
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| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C57H90O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTJBIADQSDPHSR-XNNLPEJOSA-N |
| Fcsp3 | 0.912280701754386 |
| Logs | -3.122 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.509 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1158.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1158.58 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1159.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.486102600000006 |
| Inchi | InChI=1S/C57H90O24/c1-23-11-16-57(52(70)71)18-17-55(7)26(27(57)19-23)9-10-32-54(6)14-13-33(53(4,5)31(54)12-15-56(32,55)8)77-48-42(69)44(29(60)22-73-48)79-51-46(81-49-39(66)36(63)34(61)24(2)74-49)41(68)45(30(20-58)76-51)80-50-40(67)37(64)43(25(3)75-50)78-47-38(65)35(62)28(59)21-72-47/h9,24-25,27-51,58-69H,1,10-22H2,2-8H3,(H,70,71)/t24-,25-,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-,54-,55+,56+,57-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O)C)C)C)O)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients