[(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
PubChem CID: 163033773
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C42H53NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWHBVWKKMPUDIR-CTRZNKTFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.486 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.135 |
| Compound Name | [(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.336 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 827.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.573845874576271 |
| Inchi | InChI=1S/C42H53NO16/c1-8-42(52)16-26(31-34(41(42)56-20(5)44)38(51)32-33(37(31)50)36(49)30-21(35(32)48)10-9-11-24(30)46)57-28-14-22(43(6)7)39(18(3)54-28)59-29-15-25(47)40(19(4)55-29)58-27-13-12-23(45)17(2)53-27/h9-11,17-19,22,25-29,39-41,46-47,50-52H,8,12-16H2,1-7H3/t17-,18-,19+,22-,25-,26-,27+,28-,29-,39+,40+,41+,42+/m0/s1 |
| Smiles | CC[C@]1(C[C@@H](C2=C([C@H]1OC(=O)C)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients