6,19-Dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-triene-1,9,12-triol
PubChem CID: 494803
Connections displayed (default: 10).
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| Compound Synonyms | Ussuriedine, NSC633057, dimethyl[?]triol, 18,27-Cycloceva-12(14),13(17),15-triene-3,6,18-triol |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,19-dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-triene-1,9,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C27H37NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJGOGOYXQXVPNO-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.796 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.937 |
| Compound Name | 6,19-Dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-triene-1,9,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 423.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.707427206451614 |
| Inchi | InChI=1S/C27H37NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-24,29-31H,3,6-13H2,1-2H3 |
| Smiles | CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients