(17S)-6,9-dihydroxy-5-methoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one
PubChem CID: 5316425
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-6,9-dihydroxy-5-methoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C25H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPUGEZQMCZNKFY-UMKOHVKBSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.356 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.361 |
| Compound Name | (17S)-6,9-dihydroxy-5-methoxy-16-oxa-23-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 423.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.992007412903227 |
| Inchi | InChI=1S/C25H29NO5/c1-30-21-8-6-17-18-13-16(12-15-3-2-10-26-24(15)18)31-22(28)9-5-14-4-7-20(27)19(11-14)23(17)25(21)29/h4,6-8,11,15-16,18,24,26-27,29H,2-3,5,9-10,12-13H2,1H3/t15?,16-,18?,24?/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3C[C@H](CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients