10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-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: 11968780
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-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 | 3.3 |
| Molecular Formula | C50H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWTUZIXCNQDLDQ-NINHWVAOSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.167 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.804 |
| Compound Name | 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-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 | 966.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 966.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 967.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0981672000000025 |
| Inchi | InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28?,29-,30+,31?,32?,33?,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,46?,47?,48?,49?,50?/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)OC(=O)C)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients