(5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 6325443
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C41H66O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PANKSERROZKUHJ-ZBTPZSODSA-N |
| Fcsp3 | 0.926829268292683 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.455 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 750.455 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 751.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.780795400000004 |
| Inchi | InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(31(46)29(44)21(3)51-35)53-34-32(47)30(45)24(43)18-50-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22?,23?,24+,25?,26?,27?,28?,29-,30-,31+,32+,33+,34-,35-,37?,38-,39+,40?,41?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C([C@]2(C)CO)CCC4(C3CCC5[C@]4(CCC6(C5C(CC6)C(=C)C)C(=O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients