(10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 5315961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C57H92O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNKOIEVBHIOICA-HNILGTAMSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.345 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.248 |
| Compound Name | (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 1160.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1160.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1161.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.386901800000008 |
| Inchi | InChI=1S/C57H92O24/c1-24-43(79-49-45(35(62)28(60)21-72-49)81-50-44(34(61)27(59)22-73-50)80-46-40(67)37(64)30(23-74-46)77-48-41(68)38(65)36(63)29(20-58)76-48)39(66)42(69)47(75-24)78-33-12-13-54(6)31(53(33,4)5)11-14-56(8)32(54)10-9-25-26-19-52(2,3)15-17-57(26,51(70)71)18-16-55(25,56)7/h9,24,26-50,58-69H,10-23H2,1-8H3,(H,70,71)/t24-,26?,27+,28-,29+,30+,31?,32?,33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,54?,55?,56?,57?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients