4-[(1S,13S,16S,18S)-18-methoxy-15-methyl-14-oxo-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-12-yl]butanoic acid
PubChem CID: 155549713
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| Compound Synonyms | CHEMBL4540473 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,13S,16S,18S)-18-methoxy-15-methyl-14-oxo-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-12-yl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C22H26N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTBQAMZFBLYHSM-XKWBKWALSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.535 |
| Compound Name | 4-[(1S,13S,16S,18S)-18-methoxy-15-methyl-14-oxo-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-12-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6102396000000005 |
| Inchi | InChI=1S/C22H26N2O6/c1-23-18-9-14(28-2)5-6-22(18)15-10-17-16(29-12-30-17)8-13(15)11-24(20(22)21(23)27)7-3-4-19(25)26/h5-6,8,10,14,18,20H,3-4,7,9,11-12H2,1-2H3,(H,25,26)/t14-,18+,20-,22+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCCC(=O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients