(1S,13S,17S,19S)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
PubChem CID: 102192794
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,17S,19S)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZYBQXPITOLDBL-PUEVPBCXSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.614 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.026 |
| Compound Name | (1S,13S,17S,19S)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 453.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.817607909090912 |
| Inchi | InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17-,21-,23-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)C[C@@H](C5=CC2=C(C=C5)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Venustus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Galium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lindsaea Ensifolia (Plant) Rel Props:Source_db:npass_chem_all