2-hydroxy-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 6325707
Connections displayed (default: 10).
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 2-hydroxy-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C45H72O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYDWTLURLATONI-PTCMAQECSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.546 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.202 |
| Compound Name | 2-hydroxy-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-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 | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.334834800000005 |
| Inchi | InChI=1S/C45H72O17/c1-40(2)26-9-12-44(6)27(8-7-21-22-17-41(3,56)13-15-45(22,39(54)55)16-14-43(21,44)5)42(26,4)11-10-28(40)60-38-35(62-37-33(53)30(50)24(48)20-58-37)34(31(51)25(18-46)59-38)61-36-32(52)29(49)23(47)19-57-36/h7,22-38,46-53,56H,8-20H2,1-6H3,(H,54,55)/t22?,23-,24+,25+,26?,27?,28?,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,41?,42?,43?,44?,45?/m0/s1 |
| Smiles | CC1(C2CCC3(C(C2(CCC1O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)CC=C7C3(CCC8(C7CC(CC8)(C)O)C(=O)O)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients