(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162871463
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| Topological Polar Surface Area | 318.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,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 | 1.4 |
| Molecular Formula | C48H74O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNVVQTWUKUDMIO-OJJBNWKCSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -3.073 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.94 |
| Compound Name | (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-methoxycarbonyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,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 | 970.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.477 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 971.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.997920000000005 |
| Inchi | InChI=1S/C48H74O20/c1-43(2)14-15-48(42(60)61)22(16-43)21-8-9-26-44(3)12-11-28(45(4,20-50)25(44)10-13-46(26,5)47(21,6)17-27(48)52)65-41-37(68-40-33(57)31(55)30(54)24(18-49)64-40)35(34(58)36(67-41)38(59)62-7)66-39-32(56)29(53)23(51)19-63-39/h8,20,22-37,39-41,49,51-58H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/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)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)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 Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients