methyl 2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-[10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]-2-[(1R,2S)-1,2-dimethylcyclopropyl]-11-hydroxy-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate
PubChem CID: 44567147
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| Compound Synonyms | CHEMBL504327 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl 2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-[10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]-2-[(1R,2S)-1,2-dimethylcyclopropyl]-11-hydroxy-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C48H61NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSXHBOWMFLILLP-VUOQVFLTSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.635 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.431 |
| Compound Name | methyl 2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]-2-[10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]-2-[(1R,2S)-1,2-dimethylcyclopropyl]-11-hydroxy-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 923.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 923.394 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 924.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.401931139393942 |
| Inchi | InChI=1S/C48H61NO17/c1-19-17-46(19,5)30-15-27(50)34-26(48(58,45(57)61-11)44-40(56)42(60-10)36(52)21(3)64-44)14-25-33(41(34)65-30)39(55)32-24(37(25)53)13-12-23(38(32)54)29-18-47(6,49(7)8)43(22(4)62-29)66-31-16-28(59-9)35(51)20(2)63-31/h12-15,19-22,28-29,31,35-36,40,42-44,51-52,54,56,58H,16-18H2,1-11H3/t19-,20+,21+,22-,28-,29+,31+,35+,36+,40-,42+,43+,44-,46+,47-,48?/m0/s1 |
| Smiles | C[C@H]1C[C@@]1(C)C2=CC(=O)C3=C(C=C4C(=C3O2)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@]([C@@H]([C@@H](O6)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O)OC)(C)N(C)C)C([C@@H]8[C@H]([C@@H]([C@@H]([C@H](O8)C)O)OC)O)(C(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients