11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID: 24857845
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C28H26N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXSLKTOGVPMPCS-AOIAVPESSA-N |
| Fcsp3 | 0.3928571428571428 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 11-[[(1R,12R)-16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 486.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4632488000000015 |
| Inchi | InChI=1S/C28H26N2O6/c31-22-5-4-17-27(33-13-20-18-7-24-25(35-14-34-24)8-23(18)36-28(17)20)19(22)12-29-9-15-6-16(11-29)21-2-1-3-26(32)30(21)10-15/h1-5,7-8,15-16,20,28,31H,6,9-14H2/t15?,16?,20-,28-/m0/s1 |
| Smiles | C1[C@@H]2[C@H](C3=C(O1)C(=C(C=C3)O)CN4CC5CC(C4)C6=CC=CC(=O)N6C5)OC7=CC8=C(C=C27)OCO8 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients