[(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID: 54686913
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C31H36N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJQPYGGHQPGBLI-HYFMXHDLSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -4.239 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.955 |
| Compound Name | [(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.232 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.313809309090912 |
| Inchi | InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29+/m1/s1 |
| Smiles | CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients