(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
PubChem CID: 101044247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C39H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRNKURGIDWWIHJ-ILMMJJFHSA-N |
| Fcsp3 | 0.9743589743589745 |
| Logs | -3.225 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.283 |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethyl-16,19-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4126420000000035 |
| Inchi | InChI=1S/C39H62O15/c1-16-5-8-39(49-15-16)17(2)28-24(54-39)11-21-19-10-23(51-36-34(48)32(46)30(44)26(14-41)53-36)22-9-18(50-35-33(47)31(45)29(43)25(13-40)52-35)6-7-37(22,3)20(19)12-27(42)38(21,28)4/h16-26,28-36,40-41,43-48H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients