[(2R,3S,4S,5R,6S)-6-[(19-ethylidene-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 acetate
PubChem CID: 5316111
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(19-ethylidene-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 acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | True |
| Molecular Formula | C28H32N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSIDZJHHCDYXCJ-QVCIRLRYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(19-ethylidene-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 acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.211 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 540.211 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0133970307692315 |
| Inchi | InChI=1S/C28H32N2O9/c1-3-14-17-10-20-22-16(15-6-4-5-7-19(15)29-22)8-9-30(20)26(35)18(17)11-37-27(14)39-28-25(34)24(33)23(32)21(38-28)12-36-13(2)31/h3-7,11,17,20-21,23-25,27-29,32-34H,8-10,12H2,1-2H3/t17?,20?,21-,23-,24+,25-,27?,28+/m1/s1 |
| Smiles | CC=C1C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C6=CC=CC=C6N4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients