(4S,5R,6R,7S,8R,14S,16R,19R)-16-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-7-phenyl-9,13,15,18-tetraoxapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),11-triene-6-carboxamide
PubChem CID: 155559095
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| Compound Synonyms | CHEMBL4561934 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4S,5R,6R,7S,8R,14S,16R,19R)-16-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-7-phenyl-9,13,15,18-tetraoxapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),11-triene-6-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C32H33NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWLOCAODKRONHD-FWFWQCISSA-N |
| Fcsp3 | 0.40625 |
| Logs | -3.615 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.223 |
| Compound Name | (4S,5R,6R,7S,8R,14S,16R,19R)-16-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-7-phenyl-9,13,15,18-tetraoxapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1,3(10),11-triene-6-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 607.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 607.205 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 607.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.071621672727275 |
| Inchi | InChI=1S/C32H33NO11/c1-39-17-10-8-16(9-11-17)32-24(15-6-4-3-5-7-15)23(29(33)37)28(36)31(32,38)25-20(44-32)12-19-22(26(25)40-2)27-30(42-19)43-21(14-41-27)18(35)13-34/h3-12,18,21,23-24,27-28,30,34-36,38H,13-14H2,1-2H3,(H2,33,37)/t18-,21-,23-,24-,27-,28-,30-,31+,32+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C5C(=C4OC)[C@@H]6[C@H](O5)O[C@H](CO6)[C@@H](CO)O)O)O)C(=O)N)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients