[(2S,3S,4R,5R)-6-[[(1R,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 11972452
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,3S,4R,5R)-6-[[(1R,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H38N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKWFJAHMIPBSAR-KBOBHBDSSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.996 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.203 |
| Compound Name | [(2S,3S,4R,5R)-6-[[(1R,19R,20S)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-18-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.248 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 674.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9975892122448995 |
| Inchi | InChI=1S/C36H38N2O11/c1-3-19-22-15-25-30-21(20-6-4-5-7-24(20)37-30)12-13-38(25)34(44)23(22)16-47-35(19)49-36-33(43)32(42)31(41)28(48-36)17-46-29(40)11-9-18-8-10-26(39)27(14-18)45-2/h3-11,14,16,19,22,25,28,31-33,35-37,39,41-43H,1,12-13,15,17H2,2H3/b11-9+/t19-,22+,25-,28+,31-,32-,33-,35?,36?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2[C@H]([C@H]([C@H](C(O2)OC3[C@@H]([C@@H]4C[C@@H]5C6=C(CCN5C(=O)C4=CO3)C7=CC=CC=C7N6)C=C)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients