(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 101572209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C42H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IASGSJAHFROQTL-NOVZOFBCSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.546 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.186 |
| Compound Name | (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9306512000000025 |
| Inchi | InChI=1S/C42H66O14/c1-18-26(43)27(44)30(47)34(52-18)56-32-29(46)28(45)31(33(48)49)55-35(32)54-23-12-13-39(6)21(37(23,2)3)11-14-41(8)22(39)10-9-19-24-25(38(4,5)51)20-17-42(24,36(50)53-20)16-15-40(19,41)7/h18-32,34-35,43-47,51H,9-17H2,1-8H3,(H,48,49)/t18-,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42+/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]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H]([C@@H]8C[C@@]7(CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)C(=O)O8)C(C)(C)O)C)C(=O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients