Koqblqstxbjtlt-wmzlmidfsa-
PubChem CID: 10887654
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| Compound Synonyms | KOQBLQSTXBJTLT-WMZLMIDFSA-, InChI=1/C53H84O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69 |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C53H84O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOQBLQSTXBJTLT-WMZLMIDFSA-N |
| Fcsp3 | 0.8867924528301887 |
| Logs | -2.818 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.267 |
| Compound Name | Koqblqstxbjtlt-wmzlmidfsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1072.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1073.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.933844600000008 |
| Inchi | InChI=1S/C53H84O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h10-11,24-42,45-47,54-65H,12-21H2,1-9H3,(H,66,67)/b22-10+/t24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,45-,46-,47+,50-,51+,52-,53+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients