(6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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: 46848677
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1163138 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 | 3.0 |
| Is Pains | False |
| Molecular Formula | C42H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXNGLCDUWRRSMU-RIIXZEMISA-N |
| Fcsp3 | 0.9761904761904762 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 | 782.482 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 782.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.893155800000005 |
| Inchi | InChI=1S/C42H70O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)16-27(46)40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-21,23-37,43,45-51H,9-18H2,1-8H3/t20-,21+,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/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)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients