(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-8-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
PubChem CID: 162862423
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-8-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C34H59NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INQRQNBRZBTVDK-RCCXHYSISA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.927 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.222 |
| Compound Name | (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-8-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.404 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 673.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.412314200000002 |
| Inchi | InChI=1S/C34H59NO12/c1-15-13-34(14-42-34)31(40)18(4)26(37)17(3)21(7)45-32(41)20(6)30(46-25-12-24(36)27(38)22(8)44-25)19(5)29(15)47-33-28(39)23(35(9)10)11-16(2)43-33/h15-30,33,36-39H,11-14H2,1-10H3/t15-,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,33+,34+/m0/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@@H]4C[C@H]([C@H]([C@H](O4)C)O)O)C)C)C)O)C)C)O)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients