(1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-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: 155553410
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4546010, BDBM50535795 |
|---|---|
| Topological Polar Surface Area | 66.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-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 | 2.6 |
| Molecular Formula | C23H30N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOHXOHOTEFHITK-CTCHFXMBSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.787 |
| Compound Name | (1S,13S,16S,18S)-18-methoxy-15-methyl-12-(3-methylbutyl)-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 | 414.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.215 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9193124000000013 |
| Inchi | InChI=1S/C23H30N2O5/c1-14(2)6-8-25(27)12-15-9-18-19(30-13-29-18)11-17(15)23-7-5-16(28-4)10-20(23)24(3)22(26)21(23)25/h5,7,9,11,14,16,20-21H,6,8,10,12-13H2,1-4H3/t16-,20+,21-,23+,25?/m1/s1 |
| Smiles | CC(C)CC[N+]1(CC2=CC3=C(C=C2[C@]45[C@H]1C(=O)N([C@H]4C[C@@H](C=C5)OC)C)OCO3)[O-] |
| 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