(3R,5R,6R,7S,8S,9R,12S,13R,14S,15R)-6-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
PubChem CID: 162887488
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,5R,6R,7S,8S,9R,12S,13R,14S,15R)-6-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C36H63NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDVWIIXSTFTJLI-QARMDWCASA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (3R,5R,6R,7S,8S,9R,12S,13R,14S,15R)-6-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 717.43 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 717.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 717.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.452642800000001 |
| Inchi | InChI=1S/C36H63NO13/c1-12-24-18(3)27(38)19(4)31(41)36(16-45-36)15-35(8,43)32(50-34-29(40)23(37(9)10)13-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-14-25(44-11)28(39)22(7)47-26/h17-30,32,34,38-40,43H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-,29-,30-,32+,34-,35+,36+/m0/s1 |
| Smiles | CC[C@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@]2(C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@H]([C@H]([C@H](O3)C)O)OC)C)O[C@H]4[C@H]([C@@H](C[C@@H](O4)C)N(C)C)O)(C)O)CO2)C)O)C |
| 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