(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 101188266
Connections displayed (default: 10).
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| Topological Polar Surface Area | 312.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C47H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCVDUSYTVXUQNE-WRIMWEGLSA-N |
| Fcsp3 | 0.9148936170212766 |
| Logs | -3.493 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.998 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.028858000000006 |
| Inchi | InChI=1S/C47H74O19/c1-42-13-14-43(2,41(60)66-39-34(57)30(53)29(52)24(18-48)62-39)17-22(42)21-7-8-26-44(3)11-10-27(45(4,20-49)25(44)9-12-47(26,6)46(21,5)16-15-42)63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)23(50)19-61-38/h7,22-36,38-40,48-57H,8-20H2,1-6H3,(H,58,59)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,42+,43+,44-,45+,46+,47+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients