(3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
PubChem CID: 162987766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C35H61NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAVAQJZGEQAHRR-WLGWOQRQSA-N |
| Fcsp3 | 0.9428571428571428 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 703.414 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 703.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 703.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.097775400000002 |
| Inchi | InChI=1S/C35H61NO13/c1-16-12-23(36(9)10)28(39)33(45-16)49-31-19(4)29(48-25-13-24(43-11)27(38)22(7)46-25)20(5)32(41)47-21(6)17(2)26(37)18(3)30(40)35(15-44-35)14-34(31,8)42/h16-29,31,33,37-39,42H,12-15H2,1-11H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,31+,33+,34+,35+/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C(=O)[C@@]3(C[C@@]2(C)O)CO3)C)O)C)C)C)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)OC)C)O)N(C)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