(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
PubChem CID: 46848858
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| Compound Synonyms | CHEMBL1165835 |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C48H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKZZFTPCMJSYPQ-XVVSNGLTSA-N |
| Fcsp3 | 0.9791666666666666 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 944.534 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 944.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 945.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.698730000000005 |
| Inchi | InChI=1S/C48H80O18/c1-20(2)23(51)10-9-21(3)31-24(52)15-45(7)28-12-11-27-44(5,6)30(13-14-47(27)19-48(28,47)16-29(53)46(31,45)8)64-43-40(36(58)34(56)26(18-50)63-43)66-42-38(60)39(32(54)22(4)61-42)65-41-37(59)35(57)33(55)25(17-49)62-41/h20-22,24-43,49-50,52-60H,9-19H2,1-8H3/t21-,22+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/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@]45C[C@]46C[C@@H]([C@@]7([C@H]([C@H](C[C@]7([C@@H]6CC[C@H]5C3(C)C)C)O)[C@H](C)CCC(=O)C(C)C)C)O)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients