(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8S,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163075524
Connections displayed (default: 10).
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| Topological Polar Surface Area | 248.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8S,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C39H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSNUSRJUPCLYHS-JEFDXSNMSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8S,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.425 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 772.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 772.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293441200000004 |
| Inchi | InChI=1S/C39H64O15/c1-17(16-50-35-33(47)31(45)29(43)25(14-40)51-35)7-10-39(49)18(2)28-24(54-39)13-23-21-6-5-19-11-20(42)12-27(38(19,4)22(21)8-9-37(23,28)3)53-36-34(48)32(46)30(44)26(15-41)52-36/h5,17-18,20-36,40-49H,6-16H2,1-4H3/t17-,18+,20-,21-,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients