[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-carboxylate
PubChem CID: 10677957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 452.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C63H100O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXVUJICAIOHVBL-WKBDDNEHSA-N |
| Fcsp3 | 0.9206349206349206 |
| Logs | -3.083 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.232 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1320.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1320.64 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.159376800000007 |
| Inchi | InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-44(76)40(72)38(70)31(20-64)85-56)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)87-53-47(79)49(30(67)23-82-53)89-57-51(91-54-43(75)39(71)36(68)25(2)83-54)46(78)50(32(21-65)86-57)90-55-45(77)41(73)48(26(3)84-55)88-52-42(74)37(69)29(66)22-81-52/h9,25-26,28-57,64-79H,1,10-23H2,2-8H3/t25-,26-,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-,56-,57-,60-,61+,62+,63-/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@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients