(1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 155539800
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| Compound Synonyms | CHEMBL4515517, BDBM50535792 |
|---|---|
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYDSRBZTIAPIOR-MAKCURFESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.511 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.561 |
| Compound Name | (1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-12-oxido-5,7-dioxa-15-aza-12-azoniapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.292188070588236 |
| Inchi | InChI=1S/C26H28N2O6/c1-27-23-12-19(32-2)7-9-26(23)20-13-22-21(33-15-34-22)11-17(20)14-28(31,24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+,28?/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)[N+](CC4=CC5=C(C=C34)OCO5)(CCC6=CC=C(C=C6)O)[O-])OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients